NP-MRD: Showing NP-Card for (22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid (NP0015060)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 00:11:04 UTC

Updated at

2021-07-15 17:18:55 UTC

NP-MRD ID

NP0015060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid

Provided By

NPAtlas

Description

(22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid is found in Ganoderma sp. BCC 16642. It was first documented in 2016 (PMID: 26716912). Based on a literature review very few articles have been published on CHEMBL3786059.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

 98101  0  0  0  0            999 V2000
   -5.5684    0.7351    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.2079    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.3650    2.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.1601    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.4846    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0651   -0.7436   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7887    0.3931   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.6814   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.1890   -3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    1.8527   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7139    2.1301   -4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521    2.6565   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.0211   -0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8221    1.4742   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.2118    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6949    0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8426   -1.6448    1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4664    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.3577    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.0742    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -3.3911    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.4278    0.7556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0041    0.5828    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.6298    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.4543   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.5744   -0.9720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7367    1.4884   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1410    0.0922   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9002   -0.6807   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.6017   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1493    0.5330   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.9297   -0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301    1.9816   -0.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7936    0.8880   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1335    0.9507   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.2288    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    1.2941   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.4309    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.4790   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7577   -1.1623   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3228    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.4896   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1470   -1.8073   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8105   -1.9361    0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6533    1.1886    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636    0.1686    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    1.5875    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.5095    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4890   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.3295   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958    1.0581   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.0100   -3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.1123   -4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.2551   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997    2.5489   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -0.5405   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.1462   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.8318   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.6960   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2857    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.3011   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.1491    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5910    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.2500    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.6526    5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9887    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.9312    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.4153    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.0355    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6906   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.5171   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1831    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.9032   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.1530   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.6975   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.7234   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.5075   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    0.5031   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.2542   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.9813    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    2.9550   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.0876   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.0952    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    2.1548    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.4150   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    0.3764    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -0.4089   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.9444   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.6683   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.0521    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.2380    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.3851    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.3893    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.8762   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6757   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7650   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2428    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 28 15  1  0  0  0  0
 42 30  1  0  0  0  0
 28 22  1  0  0  0  0
 44 24  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  5 48  1  1  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  1  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  1  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  1  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  1  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
M  END

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -5.5684    0.7351    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.2079    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.3650    2.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.1601    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.4846    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0651   -0.7436   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    0.3931   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.6814   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.1890   -3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    1.8527   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7139    2.1301   -4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521    2.6565   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.0211   -0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8221    1.4742   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.2118    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6949    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.6448    1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4664    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.3577    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.0742    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -3.3911    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.4278    0.7556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0041    0.5828    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.6298    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.4543   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.5744   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.4884   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    0.0922   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9002   -0.6807   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.6017   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1493    0.5330   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.9297   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    1.9816   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.8880   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1335    0.9507   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.2288    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    1.2941   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.4309    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.4790   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7577   -1.1623   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3228    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.4896   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1470   -1.8073   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.9361    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    1.1886    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636    0.1686    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    1.5875    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.5095    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4890   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.3295   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958    1.0581   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.0100   -3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.1123   -4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.2551   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997    2.5489   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -0.5405   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.1462   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.8318   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.6960   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2857    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.3011   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.1491    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5910    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.2500    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.6526    5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9887    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.9312    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.4153    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.0355    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6906   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.5171   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1831    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.9032   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.1530   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.6975   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.7234   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.5075   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    0.5031   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.2542   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.9813    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    2.9550   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.0876   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.0952    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    2.1548    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.4150   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    0.3764    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -0.4089   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.9444   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.6683   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.0521    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.2380    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.3851    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.3893    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.8762   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6757   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7650   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2428    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 25 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  6
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 28 15  1  0
 42 30  1  0
 28 22  1  0
 44 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  1
  6 49  1  0
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  6
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  1
 20 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END


  Mrv1652307042107093D          

 98101  0  0  0  0            999 V2000
   -5.5684    0.7351    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.2079    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.3650    2.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.1601    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.4846    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0651   -0.7436   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7887    0.3931   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.6814   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.1890   -3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    1.8527   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7139    2.1301   -4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521    2.6565   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.0211   -0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8221    1.4742   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.2118    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6949    0.5797 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8426   -1.6448    1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4664    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.3577    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.0742    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -3.3911    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.4278    0.7556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0041    0.5828    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.6298    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.4543   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.5744   -0.9720 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7367    1.4884   -0.5739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1410    0.0922   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9002   -0.6807   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.6017   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1493    0.5330   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.9297   -0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0301    1.9816   -0.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7936    0.8880   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1335    0.9507   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.2288    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    1.2941   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.4309    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.4790   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7577   -1.1623   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3228    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.4896   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1470   -1.8073   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8105   -1.9361    0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6533    1.1886    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636    0.1686    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    1.5875    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.5095    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4890   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.3295   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958    1.0581   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.0100   -3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.1123   -4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.2551   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997    2.5489   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -0.5405   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.1462   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.8318   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.6960   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2857    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.3011   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.1491    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5910    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.2500    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.6526    5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9887    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.9312    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.4153    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.0355    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6906   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.5171   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1831    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.9032   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.1530   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.6975   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.7234   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.5075   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    0.5031   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.2542   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.9813    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    2.9550   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.0876   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.0952    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    2.1548    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.4150   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    0.3764    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -0.4089   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.9444   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.6683   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.0521    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.2380    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.3851    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.3893    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.8762   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6757   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7650   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2428    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 28 15  1  0  0  0  0
 42 30  1  0  0  0  0
 28 22  1  0  0  0  0
 44 24  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  5 48  1  1  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 12 55  1  0  0  0  0
 13 56  1  6  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 60  1  1  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  1  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 84  1  1  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 40 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  1  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11,21,27-31H,12-19H2,1-10H3,(H,40,41)/b20-11+/t21-,27+,28-,29-,30-,31-,34+,35+,36+/m0/s1

> <INCHI_KEY>
QVHGIUQGGQQDBS-YMFHRCEFSA-N

> <FORMULA>
C36H54O8

> <MOLECULAR_WEIGHT>
614.82

> <EXACT_MASS>
614.381868699

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.52421143458233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
5.682165487000001

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.416203710927492

> <JCHEM_PKA_STRONGEST_BASIC>
-6.526941963740171

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
166.82440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98101  0  0  0  0  0  0  0  0999 V2000
   -5.5684    0.7351    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.2079    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.3650    2.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.1601    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.4846    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0651   -0.7436   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    0.3931   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.6814   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.1890   -3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    1.8527   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7139    2.1301   -4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521    2.6565   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.0211   -0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8221    1.4742   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.2118    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6949    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.6448    1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4664    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.3577    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.0742    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -3.3911    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.4278    0.7556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0041    0.5828    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.6298    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.4543   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.5744   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.4884   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    0.0922   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9002   -0.6807   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.6017   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1493    0.5330   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.9297   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    1.9816   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.8880   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1335    0.9507   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.2288    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    1.2941   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.4309    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.4790   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7577   -1.1623   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3228    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.4896   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1470   -1.8073   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.9361    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    1.1886    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636    0.1686    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    1.5875    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.5095    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4890   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.3295   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958    1.0581   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.0100   -3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.1123   -4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.2551   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997    2.5489   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -0.5405   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.1462   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.8318   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.6960   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2857    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.3011   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.1491    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5910    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.2500    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.6526    5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9887    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.9312    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.4153    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.0355    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6906   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.5171   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1831    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.9032   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.1530   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.6975   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.7234   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.5075   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    0.5031   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.2542   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.9813    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    2.9550   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.0876   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.0952    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    2.1548    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.4150   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    0.3764    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -0.4089   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.9444   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.6683   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.0521    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.2380    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.3851    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.3893    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.8762   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6757   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7650   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2428    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 25 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  6
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 28 15  1  0
 42 30  1  0
 28 22  1  0
 44 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  1
  6 49  1  0
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  6
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  1
 20 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.568   0.735   3.758  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.214  -0.208   2.682  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.905  -1.365   2.929  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.215   0.160   1.389  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.936  -0.485   0.224  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.065  -0.744  -0.727  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.789   0.393  -1.245  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.873   0.681  -2.535  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.197  -0.189  -3.559  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.630   1.853  -2.932  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.714   2.130  -4.144  0.00  0.00           O+0
HETATM   12  O   UNK     0      -8.252   2.656  -2.008  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.681   0.021  -0.506  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.822   1.474  -0.847  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.452  -0.212   0.274  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.216  -1.695   0.580  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.843  -1.645   1.266  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.170  -1.466   2.654  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.840  -2.358   3.629  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.228  -2.074   5.035  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.225  -3.391   3.348  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.200  -0.428   0.756  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.004   0.583   1.845  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.106  -0.630   0.076  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.563   0.454  -0.548  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.719   1.574  -0.972  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.737   1.488  -0.574  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.141   0.092  -0.345  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.900  -0.681  -1.624  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.035   0.602  -0.869  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.149   0.533  -2.363  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.544   1.930  -0.405  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.030   1.982  -0.710  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.794   0.888  -0.054  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.133   0.951  -0.518  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.179   1.229   0.348  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.581   1.294  -0.138  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.948   1.431   1.568  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.224  -0.479  -0.240  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.758  -1.162  -1.489  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.727  -1.323   0.945  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.740  -0.490  -0.152  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.147  -1.807  -0.592  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.811  -1.936   0.111  0.00  0.00           C+0
HETATM   45  H   UNK     0      -4.653   1.189   4.235  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.064   0.169   4.573  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.180   1.587   3.419  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.635  -1.510   0.517  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.738  -1.489  -0.202  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.636  -1.329  -1.573  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.296   1.058  -0.571  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.114  -0.010  -3.599  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.614   0.112  -4.543  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.474  -1.255  -3.429  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.200   2.549  -1.695  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.668  -0.541  -1.463  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.252   2.146  -0.187  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.878   1.832  -0.756  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.552   1.696  -1.894  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.534   0.286   1.246  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.097  -2.301  -0.314  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.958  -2.149   1.223  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.295  -2.591   1.105  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.419  -2.250   5.755  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.144  -2.653   5.327  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.519  -0.989   5.148  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.933   0.931   2.324  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.673   1.415   1.562  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.554   0.036   2.663  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.821   1.691  -2.073  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.121   2.517  -0.518  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.954   2.183   0.287  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.295   1.903  -1.435  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.128  -0.153  -2.232  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.544  -1.698  -1.480  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.802  -0.723  -2.258  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.733   1.508  -2.756  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.189   0.503  -2.732  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.527  -0.254  -2.825  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.092   2.796  -0.937  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.425   1.981   0.687  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.388   2.955  -0.261  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.231   2.088  -1.801  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.800   1.095   1.051  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.141   2.155   0.274  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.585   1.415  -1.256  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.155   0.376   0.095  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.321  -0.409  -2.115  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.511  -1.944  -1.254  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.963  -1.668  -2.067  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.740  -1.052   1.240  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.023  -1.238   1.802  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.640  -2.385   0.599  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.474  -0.389   0.941  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.973  -1.876  -1.672  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.810  -2.676  -0.327  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.264  -2.765  -0.330  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.054  -2.243   1.163  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   13   48                                             
CONECT    6    5    7   49   50                                             
CONECT    7    6    8   51                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   52   53   54                                             
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   55                                                       
CONECT   13    5   14   15   56                                             
CONECT   14   13   57   58   59                                             
CONECT   15   13   16   28   60                                             
CONECT   16   15   17   61   62                                             
CONECT   17   16   18   22   63                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   64   65   66                                             
CONECT   21   19                                                            
CONECT   22   17   23   24   28                                             
CONECT   23   22   67   68   69                                             
CONECT   24   22   25   44                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27   70   71                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   29   15   22                                             
CONECT   29   28   74   75   76                                             
CONECT   30   25   31   32   42                                             
CONECT   31   30   77   78   79                                             
CONECT   32   30   33   80   81                                             
CONECT   33   32   34   82   83                                             
CONECT   34   33   35   39   84                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   85   86   87                                             
CONECT   38   36                                                            
CONECT   39   34   40   41   42                                             
CONECT   40   39   88   89   90                                             
CONECT   41   39   91   92   93                                             
CONECT   42   39   43   30   94                                             
CONECT   43   42   44   95   96                                             
CONECT   44   43   24   97   98                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    5                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   29                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  202    0
END

RDKit          3D

98101  0  0  0  0  0  0  0  0999 V2000
   -5.5684    0.7351    3.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2141   -0.2079    2.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9049   -1.3650    2.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.1601    1.3894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9359   -0.4846    0.2237 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0651   -0.7436   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7887    0.3931   -1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8732    0.6814   -2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1975   -0.1890   -3.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6302    1.8527   -2.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7139    2.1301   -4.1443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2521    2.6565   -2.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6808    0.0211   -0.5063 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8221    1.4742   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.2118    0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2161   -1.6949    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426   -1.6448    1.2658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1702   -1.4664    2.6535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403   -2.3577    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -2.0742    5.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247   -3.3911    3.3479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2003   -0.4278    0.7556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0041    0.5828    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.6298    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633    0.4543   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    1.5744   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367    1.4884   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410    0.0922   -0.3449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9002   -0.6807   -1.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348    0.6017   -0.8685 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1493    0.5330   -2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.9297   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301    1.9816   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.8880   -0.0543 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1335    0.9507   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.2288    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812    1.2941   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.4309    1.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2239   -0.4790   -0.2398 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7577   -1.1623   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7272   -1.3228    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -0.4896   -0.1515 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1470   -1.8073   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -1.9361    0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    1.1886    4.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636    0.1686    4.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1804    1.5875    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -1.5095    0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384   -1.4890   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6356   -1.3295   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958    1.0581   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140   -0.0100   -3.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6142    0.1123   -4.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4741   -1.2551   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1997    2.5489   -1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -0.5405   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524    2.1462   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783    1.8318   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5517    1.6960   -1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341    0.2857    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967   -2.3011   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578   -2.1491    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5910    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.2500    5.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.6526    5.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.9887    5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.9312    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    1.4153    1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536    0.0355    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207    1.6906   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1209    2.5171   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.1831    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    1.9032   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1276   -0.1530   -2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.6975   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8016   -0.7234   -2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7326    1.5075   -2.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895    0.5031   -2.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269   -0.2542   -2.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924    2.7957   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252    1.9813    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    2.9550   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308    2.0876   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    1.0952    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1408    2.1548    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5846    1.4150   -1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549    0.3764    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -0.4089   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5113   -1.9444   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -1.6683   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396   -1.0521    1.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.2380    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6396   -2.3851    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -0.3893    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727   -1.8762   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -2.6757   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -2.7650   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.2428    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
  5 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 25 30  1  0
 30 31  1  6
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  6
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 28 15  1  0
 42 30  1  0
 28 22  1  0
 44 24  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  5 48  1  1
  6 49  1  0
  6 50  1  0
  7 51  1  0
  9 52  1  0
  9 53  1  0
  9 54  1  0
 12 55  1  0
 13 56  1  6
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  1
 16 61  1  0
 16 62  1  0
 17 63  1  1
 20 64  1  0
 20 65  1  0
 20 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 26 70  1  0
 26 71  1  0
 27 72  1  0
 27 73  1  0
 29 74  1  0
 29 75  1  0
 29 76  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,5S,6S)-5-(Acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₆H₅₄O₈

Average Mass

614.8200 Da

Monoisotopic Mass

614.38187 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C36H54O8/c1-20(32(40)41)11-13-28(42-22(3)37)21(2)27-19-31(44-24(5)39)36(10)26-12-14-29-33(6,7)30(43-23(4)38)16-17-34(29,8)25(26)15-18-35(27,36)9/h11,21,27-31H,12-19H2,1-10H3,(H,40,41)/b20-11+/t21-,27+,28-,29-,30-,31-,34+,35+,36+/m0/s1

InChI Key

QVHGIUQGGQQDBS-YMFHRCEFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma sp. BCC 16642	NPAtlas	26716912

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.21	ALOGPS
logP	5.68	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.82 m³·mol⁻¹	ChemAxon
Polarizability	70.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021832

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58913398

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127031580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Danwisetkanjana K, Boonpratuang T, Choeyklin R: Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642. J Nat Prod. 2016 Jan 22;79(1):161-9. doi: 10.1021/acs.jnatprod.5b00826. Epub 2015 Dec 30. [PubMed:26716912 ]

Showing NP-Card for (22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid (NP0015060)

MOL for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D MOL for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D SDF for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D-SDF for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

PDB for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D PDB for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

SMILES for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

INCHI for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

Structure for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D Structure for NP0015060 ((22S,24E)-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)