NP-MRD: Showing NP-Card for Reblastatin (NP0003610)

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Record Information

Version

1.0

Created at

2020-12-09 00:48:43 UTC

Updated at

2021-07-15 16:46:53 UTC

NP-MRD ID

NP0003610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Reblastatin

Provided By

NPAtlas

Description

Reblastatin is found in Streptomyces and Streptomyces hygroscopicus subsp. hygroscopicus SANK 61995. It was first documented in 2000 (PMID: 11213294).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117103D          

 83 84  0  0  0  0            999 V2000
    6.5062   -0.8687   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -0.4884   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.5170   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.7919   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    2.0552   -1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.7761   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    2.5509    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.2502    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.2157    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.2525    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6035   -1.9171   -0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4181   -2.7123   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -2.8832    0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3678   -3.0660   -0.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4226   -2.6280   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.6031   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.2487    0.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527   -2.3090    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -2.8016    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8624   -2.9949    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.1412   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -1.1295   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -0.9387   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.1781    0.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416    0.1888    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.0683    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244    0.4466    2.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.3961    3.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.0781   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155    1.8200   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.9331   -2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.8801    0.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4612    2.0370    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2551    3.3253   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    4.4265    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    5.6776    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.4116    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    5.0734    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.8286    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -1.9637   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -0.3449   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.5731    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102    3.0205   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    3.7923   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.0036    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.7539    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.6755    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.1732   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -3.1299   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2042   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -3.6121   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.5902    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -3.9010    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -4.1317   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -3.9663   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.2063   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -4.4202   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.2283   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.2883    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -3.8537   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.6128    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -4.0824    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.5645    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.4581   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7430   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -0.9321   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.0240   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.5359    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559    0.8713    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.3027    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6864   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.9398   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    2.6519   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    2.3283   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.3845    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    2.9156    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    1.1593    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    2.1350    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.3808   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    5.8050    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    6.5939    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    5.6381   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    4.5170    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9  3  1  0  0  0  0
 39  7  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  6  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  6  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 39 83  1  0  0  0  0
M  END

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    6.5062   -0.8687   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -0.4884   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.5170   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.7919   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    2.0552   -1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.7761   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    2.5509    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.2502    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.2157    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.2525    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -1.9171   -0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4181   -2.7123   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -2.8832    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -3.0660   -0.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4226   -2.6280   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.6031   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.2487    0.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527   -2.3090    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -2.8016    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8624   -2.9949    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.1412   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -1.1295   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -0.9387   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.1781    0.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416    0.1888    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.0683    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244    0.4466    2.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.3961    3.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.0781   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155    1.8200   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.9331   -2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.8801    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.0370    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    3.3253   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    4.4265    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    5.6776    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.4116    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    5.0734    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.8286    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -1.9637   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -0.3449   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.5731    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102    3.0205   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    3.7923   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.0036    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.7539    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.6755    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.1732   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -3.1299   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2042   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -3.6121   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.5902    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -3.9010    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -4.1317   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -3.9663   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.2063   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -4.4202   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.2283   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.2883    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -3.8537   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.6128    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -4.0824    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.5645    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.4581   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7430   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -0.9321   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.0240   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.5359    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559    0.8713    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.3027    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6864   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.9398   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    2.6519   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    2.3283   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.3845    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    2.9156    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    1.1593    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    2.1350    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.3808   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    5.8050    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    6.5939    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    5.6381   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    4.5170    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
  9  3  1  0
 39  7  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  5 43  1  0
  6 44  1  0
  8 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  6
 12 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  6
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 19 60  1  6
 20 61  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  0
 23 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  1
 27 69  1  0
 27 70  1  0
 29 71  1  6
 31 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
M  END


  Mrv1652307012117103D          

 83 84  0  0  0  0            999 V2000
    6.5062   -0.8687   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -0.4884   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.5170   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.7919   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    2.0552   -1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.7761   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    2.5509    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.2502    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.2157    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.2525    0.7877 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6035   -1.9171   -0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4181   -2.7123   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -2.8832    0.3353 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3678   -3.0660   -0.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4226   -2.6280   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.6031   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.2487    0.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527   -2.3090    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -2.8016    0.0771 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8624   -2.9949    1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.1412   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461   -1.1295   -0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -0.9387   -1.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012   -0.1781    0.3419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5416    0.1888    0.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7820    0.0683    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0244    0.4466    2.8817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.3961    3.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.0781   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5155    1.8200   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.9331   -2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.8801    0.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4612    2.0370    0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2551    3.3253   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    4.4265    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    5.6776    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.4116    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    5.0734    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.8286    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -1.9637   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -0.3449   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.5731    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102    3.0205   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    3.7923   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.0036    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.7539    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.6755    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.1732   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -3.1299   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2042   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -3.6121   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.5902    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -3.9010    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -4.1317   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -3.9663   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.2063   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -4.4202   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.2283   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.2883    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -3.8537   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.6128    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -4.0824    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.5645    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.4581   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7430   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -0.9321   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.0240   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.5359    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559    0.8713    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.3027    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6864   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.9398   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    2.6519   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    2.3283   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.3845    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    2.9156    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    1.1593    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    2.1350    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.3808   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    5.8050    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    6.5939    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    5.6381   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    4.5170    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  9  3  1  0  0  0  0
 39  7  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6 44  1  0  0  0  0
  8 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 48  1  6  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  6  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  6  0  0  0
 18 59  1  0  0  0  0
 19 60  1  6  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 68  1  1  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 29 71  1  6  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 39 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C2=C([H])C(N([H])C(=O)\C(=C([H])/C([H])([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(OC(=O)N([H])[H])\C(=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44N2O8/c1-16-11-20-14-21(15-22(32)27(20)38-7)31-28(34)17(2)9-8-10-23(36-5)26(39-29(30)35)19(4)13-18(3)25(33)24(12-16)37-6/h9,13-16,18,23-26,32-33H,8,10-12H2,1-7H3,(H2,30,35)(H,31,34)/b17-9-,19-13-/t16-,18+,23+,24+,25-,26+/m1/s1

> <INCHI_KEY>
VFJOOSVDHSUNKR-OEASPQJTSA-N

> <FORMULA>
C29H44N2O8

> <MOLECULAR_WEIGHT>
548.677

> <EXACT_MASS>
548.309766385

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.68552207773236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.9435078373333323

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.875109708580297

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.76760477594818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8716832447165473

> <JCHEM_POLAR_SURFACE_AREA>
149.57000000000002

> <JCHEM_REFRACTIVITY>
150.94980000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    6.5062   -0.8687   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -0.4884   -0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5288    0.5170   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809    1.7919   -0.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136    2.0552   -1.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1468    2.7761   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    2.5509    0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610    1.2502    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.2157    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.2525    0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -1.9171   -0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4181   -2.7123   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6399   -2.8832    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3678   -3.0660   -0.4050 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4226   -2.6280   -1.7259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -3.6031   -2.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7035   -2.2487    0.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527   -2.3090    1.6635 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7820    0.0683    2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8358   -0.3961    3.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5155    1.8200   -1.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2296    1.9331   -2.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    1.8801    0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4612    2.0370    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    3.3253   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423    4.4265    0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876    5.6776    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    4.4116    1.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509    5.0734    2.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.8286    1.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202   -1.9637   -0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3919   -0.3449   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397   -0.5731    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102    3.0205   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    3.7923   -0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.0036    1.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -1.7539    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4238   -1.6755    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.1732   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3481   -3.1299   -0.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -2.2042   -2.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -3.6121   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -2.5902    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1258   -3.9010    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516   -4.1317   -0.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9513   -3.9663   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -3.2063   -3.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -4.4202   -2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887   -1.2283   -0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -3.2883    1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -3.8537   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3089   -2.6128    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509   -4.0824    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9001   -2.5645    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -2.4581   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6440   -1.7430   -1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -0.9321   -2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4006    0.0240   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386   -0.5359    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7559    0.8713    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.3027    3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487    0.6864   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025    0.9398   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893    2.6519   -2.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1837    2.3283   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.3845    1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3875    2.9156    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    1.1593    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    2.1350    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    3.3808   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    5.8050    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    6.5939    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    5.6381   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    4.5170    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
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 11 13  1  0
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 15 16  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
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 29 30  1  0
 30 31  1  0
 29 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
  9  3  1  0
 39  7  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
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  6 44  1  0
  8 45  1  0
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 32 75  1  0
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 33 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 39 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.506  -0.869  -0.207  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.306  -0.488  -0.863  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.529   0.517  -0.238  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.881   1.792  -0.596  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.914   2.055  -1.495  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.147   2.776  -0.009  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.087   2.551   0.910  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.761   1.250   1.247  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.487   0.216   0.669  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.369  -1.252   0.788  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.603  -1.917  -0.324  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.418  -2.712  -1.270  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.640  -2.883   0.335  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.368  -3.066  -0.405  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.423  -2.628  -1.726  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.077  -3.603  -2.641  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.704  -2.249   0.287  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.453  -2.309   1.664  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.098  -2.802   0.077  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.862  -2.995   1.355  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.847  -2.141  -1.002  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.646  -1.129  -0.717  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.935  -0.939  -1.484  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.301  -0.178   0.342  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.542   0.189   0.963  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.782   0.068   2.319  0.00  0.00           C+0
HETATM   27  N   UNK     0      -6.024   0.447   2.882  0.00  0.00           N+0
HETATM   28  O   UNK     0      -3.836  -0.396   3.028  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.644   1.078  -0.253  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.515   1.820  -1.004  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.230   1.933  -2.340  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.966   1.880   0.832  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.461   2.037   0.615  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.255   3.325  -0.137  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.142   4.426   0.494  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.688   5.678   0.190  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.270   4.412   1.394  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.051   5.073   2.495  0.00  0.00           O+0
HETATM   39  N   UNK     0       2.552   3.829   1.315  0.00  0.00           N+0
HETATM   40  H   UNK     0       6.620  -1.964  -0.256  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.392  -0.345  -0.673  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.540  -0.573   0.857  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.110   3.021  -1.705  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.465   3.792  -0.306  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.913   1.004   1.976  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.084  -1.754   1.700  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.424  -1.676   0.652  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.008  -1.173  -0.919  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.348  -3.130  -0.781  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.657  -2.204  -2.223  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.842  -3.612  -1.563  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.414  -2.590   1.383  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.126  -3.901   0.451  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.052  -4.132  -0.377  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.951  -3.966  -2.484  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.148  -3.206  -3.672  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.829  -4.420  -2.561  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.589  -1.228  -0.092  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.420  -3.288   1.908  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.910  -3.854  -0.307  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.309  -2.613   2.238  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.051  -4.082   1.603  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.900  -2.564   1.290  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.772  -2.458  -2.060  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.644  -1.743  -1.207  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.718  -0.932  -2.575  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.401   0.024  -1.190  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.639  -0.536   1.120  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.756   0.871   2.288  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.210   0.303   3.888  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.849   0.686  -0.917  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.203   0.940  -2.824  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.889   2.652  -2.870  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.184   2.328  -2.437  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.172   1.385   1.800  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.388   2.916   0.838  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.113   1.159   0.063  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.076   2.135   1.648  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.429   3.381  -1.194  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.483   5.805   0.930  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.033   6.594   0.287  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.993   5.638  -0.848  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.364   4.517   1.632  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   43                                                       
CONECT    6    4    7   44                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   45                                                  
CONECT    9    8   10    3                                                  
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   13   48                                             
CONECT   12   11   49   50   51                                             
CONECT   13   11   14   52   53                                             
CONECT   14   13   15   17   54                                             
CONECT   15   14   16                                                       
CONECT   16   15   55   56   57                                             
CONECT   17   14   18   19   58                                             
CONECT   18   17   59                                                       
CONECT   19   17   20   21   60                                             
CONECT   20   19   61   62   63                                             
CONECT   21   19   22   64                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   65   66   67                                             
CONECT   24   22   25   29   68                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   69   70                                                  
CONECT   28   26                                                            
CONECT   29   24   30   32   71                                             
CONECT   30   29   31                                                       
CONECT   31   30   72   73   74                                             
CONECT   32   29   33   75   76                                             
CONECT   33   32   34   77   78                                             
CONECT   34   33   35   79                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   80   81   82                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    7   83                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   39                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  168    0
END

RDKit          3D

83 84  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄N₂O₈

Average Mass

548.6770 Da

Monoisotopic Mass

548.30977 Da

IUPAC Name

(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

Traditional Name

(4Z,8S,9S,10Z,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl carbamate

CAS Registry Number

Not Available

SMILES

CO[C@H]1CC\C=C(C)/C(=O)NC2=CC(O)=C(OC)C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(C)/[C@@H]1OC(N)=O)=C2

InChI Identifier

InChI=1S/C29H44N2O8/c1-16-11-20-14-21(15-22(32)27(20)38-7)31-28(34)17(2)9-8-10-23(36-5)26(39-29(30)35)19(4)13-18(3)25(33)24(12-16)37-6/h9,13-16,18,23-26,32-33H,8,10-12H2,1-7H3,(H2,30,35)(H,31,34)/b17-9-,19-13-/t16-,18+,23+,24+,25-,26+/m1/s1

InChI Key

VFJOOSVDHSUNKR-OEASPQJTSA-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
Streptomyces	NPAtlas	11213294
Streptomyces hygroscopicus subsp. hygroscopicus SANK 61995	Bacteria	KNApSAcK

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	3.39	ALOGPS
logP	3.94	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.57 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	150.95 m³·mol⁻¹	ChemAxon
Polarizability	59.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Takatsu T, Ohtsuki M, Muramatsu A, Enokita R, Kurakata SI: Reblastatin, a novel benzenoid ansamycin-type cell cycle inhibitor. J Antibiot (Tokyo). 2000 Nov;53(11):1310-2. doi: 10.7164/antibiotics.53.1310. [PubMed:11213294 ]

Showing NP-Card for Reblastatin (NP0003610)

MOL for NP0003610 (Reblastatin)

3D MOL for NP0003610 (Reblastatin)

3D SDF for NP0003610 (Reblastatin)

3D-SDF for NP0003610 (Reblastatin)

PDB for NP0003610 (Reblastatin)

3D PDB for NP0003610 (Reblastatin)

SMILES for NP0003610 (Reblastatin)

INCHI for NP0003610 (Reblastatin)

Structure for NP0003610 (Reblastatin)

3D Structure for NP0003610 (Reblastatin)