NP-MRD: Showing NP-Card for Vicenistatin M (NP0003664)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2020-12-09 00:51:15 UTC

Updated at

2021-07-15 16:47:02 UTC

NP-MRD ID

NP0003664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vicenistatin M

Provided By

NPAtlas

Description

Vicenistatin M belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Vicenistatin M is found in Streptomyces. It was first documented in 2001 (PMID: 11372778). Based on a literature review very few articles have been published on Vicenistatin M.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117473D          

 83 84  0  0  0  0            999 V2000
    0.9012   -4.2050   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -3.5467   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -4.0073   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.4942    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.3455    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.4049   -0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3563   -0.3023   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7212    1.0786   -0.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5682    1.3607    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.2262   -0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4020    2.5359   -1.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.5434   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.6208   -2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.5669   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5409    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    3.3712    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    2.2756    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1368    0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9260    3.3335    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.9531    0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5798    0.4683   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.5401   -0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818    1.3235   -1.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9799    0.7796   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9837   -0.2910   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.8349   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.2731   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9382    1.3758    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.7197    0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3619   -2.1088    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.7491   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.1400    1.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4705    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -2.5541    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8672    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.3896    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -3.5499   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -4.4721   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.1458   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -4.9081   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -4.1117    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -2.0487    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.9514   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.9432   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -0.3181   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.4425    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7797   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.8791    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9929    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    2.4616    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.4489   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.8503   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.6555   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.6110   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.5088    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3495    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.4297    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.9005   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    3.8237   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.0585    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.0980    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.2704    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.9639    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0826   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.3966   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9165   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.1475   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9067   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    2.1604   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -0.2108   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.1969    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3465    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -2.3539    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -2.1453   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.8747    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.0951    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.2622    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.5932    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.0574   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -4.6900    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -3.8294    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.0366    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.5894   -0.3859 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36  2  1  0  0  0  0
 31 22  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  1  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 29 72  1  1  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
M  END

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    0.9012   -4.2050   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -3.5467   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -4.0073   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.4942    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.3455    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.4049   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.3023   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.0786   -0.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5682    1.3607    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.2262   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.5359   -1.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.5434   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.6208   -2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.5669   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5409    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    3.3712    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    2.2756    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1368    0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9260    3.3335    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.9531    0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5798    0.4683   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.5401   -0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818    1.3235   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    0.7796   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9837   -0.2910   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.8349   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.2731   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9382    1.3758    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.7197    0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3619   -2.1088    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.7491   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.1400    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4705    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -2.5541    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8672    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.3896    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -3.5499   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -4.4721   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.1458   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -4.9081   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -4.1117    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -2.0487    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.9514   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.9432   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -0.3181   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.4425    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7797   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.8791    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9929    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    2.4616    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.4489   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.8503   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.6555   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.6110   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.5088    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3495    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.4297    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.9005   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    3.8237   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.0585    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.0980    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.2704    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.9639    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0826   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.3966   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9165   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.1475   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9067   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    2.1604   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -0.2108   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.1969    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3465    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -2.3539    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -2.1453   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.8747    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.0951    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.2622    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.5932    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.0574   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -4.6900    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -3.8294    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.0366    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.5894   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 31 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 22 63  1  1
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 29 72  1  1
 30 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
M  END


  Mrv1652307012117473D          

 83 84  0  0  0  0            999 V2000
    0.9012   -4.2050   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -3.5467   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -4.0073   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.4942    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.3455    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.4049   -0.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3563   -0.3023   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7212    1.0786   -0.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5682    1.3607    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.2262   -0.8560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4020    2.5359   -1.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.5434   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.6208   -2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.5669   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5409    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    3.3712    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    2.2756    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1368    0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9260    3.3335    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.9531    0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5798    0.4683   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.5401   -0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818    1.3235   -1.3031 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9799    0.7796   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9837   -0.2910   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.8349   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.2731   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9382    1.3758    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.7197    0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3619   -2.1088    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.7491   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.1400    1.5521 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4705    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -2.5541    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8672    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.3896    0.4138 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1308   -3.5499   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -4.4721   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.1458   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -4.9081   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -4.1117    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -2.0487    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.9514   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.9432   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -0.3181   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.4425    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7797   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.8791    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9929    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    2.4616    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.4489   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.8503   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.6555   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.6110   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.5088    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3495    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.4297    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.9005   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    3.8237   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.0585    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.0980    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.2704    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.9639    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0826   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.3966   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9165   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.1475   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9067   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    2.1604   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -0.2108   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.1969    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3465    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -2.3539    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -2.1453   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.8747    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.0951    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.2622    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.5932    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.0574   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -4.6900    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -3.8294    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.0366    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.5894   -0.3859 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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36  2  1  0  0  0  0
 31 22  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  6  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 62  1  1  0  0  0
 22 63  1  1  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 29 72  1  1  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003664

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H47NO5/c1-21-12-8-7-9-13-23(3)20-31-27(32)15-11-10-14-24(4)26(17-16-22(2)18-21)36-28-19-30(6,34)29(33)25(5)35-28/h7-8,10-12,14-16,23-26,28-29,33-34H,9,13,17-20H2,1-6H3,(H,31,32)/b8-7-,14-10-,15-11-,21-12-,22-16-/t23-,24-,25+,26-,28-,29+,30-/m0/s1

> <INCHI_KEY>
YVXZXDRTHFRUIX-QVKUDSFRSA-N

> <FORMULA>
C30H47NO5

> <MOLECULAR_WEIGHT>
501.708

> <EXACT_MASS>
501.345423617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.653952534057495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z,5Z,7S,8S,10Z,13Z,15Z,19S)-8-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one

> <ALOGPS_LOGP>
5.87

> <JCHEM_LOGP>
4.926296260999998

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.679247984359694

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.999566773141694

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13432144887641606

> <JCHEM_POLAR_SURFACE_AREA>
88.02000000000001

> <JCHEM_REFRACTIVITY>
150.00640000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5Z,7S,8S,10Z,13Z,15Z,19S)-8-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 84  0  0  0  0  0  0  0  0999 V2000
    0.9012   -4.2050   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -3.5467   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -4.0073   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.4942    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.3455    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.4049   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.3023   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.0786   -0.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5682    1.3607    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.2262   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.5359   -1.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.5434   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.6208   -2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.5669   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5409    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    3.3712    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    2.2756    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1368    0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9260    3.3335    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.9531    0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5798    0.4683   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.5401   -0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818    1.3235   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    0.7796   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9837   -0.2910   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.8349   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.2731   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9382    1.3758    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.7197    0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3619   -2.1088    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.7491   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.1400    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4705    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -2.5541    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8672    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.3896    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -3.5499   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -4.4721   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.1458   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -4.9081   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -4.1117    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -2.0487    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.9514   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.9432   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -0.3181   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.4425    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7797   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.8791    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9929    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    2.4616    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.4489   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.8503   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.6555   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.6110   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.5088    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3495    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.4297    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.9005   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    3.8237   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.0585    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.0980    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.2704    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.9639    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0826   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.3966   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9165   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.1475   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9067   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    2.1604   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -0.2108   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.1969    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3465    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -2.3539    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -2.1453   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.8747    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.0951    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.2622    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.5932    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.0574   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -4.6900    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -3.8294    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.0366    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.5894   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 31 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 22 63  1  1
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 29 72  1  1
 30 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 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       0.901  -4.205  -1.338  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.728  -3.547  -0.289  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.935  -4.007  -0.007  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.858  -3.494   0.965  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.509  -2.345   0.922  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.342  -1.405  -0.216  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.356  -0.302  -0.156  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.721   1.079  -0.027  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.568   1.361   1.420  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.465   1.226  -0.856  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.402   2.536  -1.474  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.456   3.543  -1.514  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.806   3.621  -2.666  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.966   4.567  -0.635  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.685   4.541   0.644  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.831   3.371   1.448  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.096   2.276   1.411  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.023   2.137   0.473  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.926   3.333   0.436  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.915   0.953   0.871  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.580   0.468  -0.276  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.960   0.540  -0.166  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.582   1.323  -1.303  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.980   0.780  -1.562  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.984  -0.291  -2.606  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.770   1.835  -2.042  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.635   0.273  -0.307  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.938   1.376   0.488  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.745  -0.720   0.426  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.362  -2.109   0.404  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.538  -0.749  -0.235  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.139  -0.140   1.552  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.779  -1.470   1.483  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.199  -2.554   0.954  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.940  -3.867   0.935  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.150  -2.390   0.414  0.00  0.00           C+0
HETATM   37  H   UNK     0       0.131  -3.550  -1.745  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.638  -4.472  -2.157  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.488  -5.146  -0.945  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.224  -4.908  -0.585  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.101  -4.112   1.858  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.197  -2.049   1.732  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.478  -1.951  -1.200  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.367  -0.943  -0.284  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.001  -0.318  -1.052  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.021  -0.443   0.720  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.490   1.780  -0.435  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.417   0.879   1.954  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.649   0.993   1.871  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.741   2.462   1.573  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.673   0.449  -1.691  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.558   0.850  -0.413  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.341   2.656  -2.024  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.739   5.611  -1.065  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.338   5.509   1.139  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.620   3.349   2.227  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.305   1.430   2.091  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.289   1.901  -0.561  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.828   3.824  -0.552  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.019   3.059   0.507  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.671   4.098   1.195  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.714   1.270   1.572  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.263   0.964   0.795  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.995   1.083  -2.238  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.645   2.397  -1.123  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.082  -0.917  -2.623  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.099   0.148  -3.637  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.913  -0.907  -2.467  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.386   2.160  -2.894  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.575  -0.211  -0.591  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.638   1.197   1.423  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.585  -0.347   1.458  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.736  -2.354   1.418  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.193  -2.145  -0.336  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.626  -2.875   0.098  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.092   0.095   2.660  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.877  -0.262   1.123  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.770  -1.593   1.877  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.440  -4.057  -0.033  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.300  -4.690   1.251  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.781  -3.829   1.690  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.821  -2.037   1.235  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.063  -1.589  -0.386  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   36                                                  
CONECT    3    2    4   40                                                  
CONECT    4    3    5   41                                                  
CONECT    5    4    6   42                                                  
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   10   47                                             
CONECT    9    8   48   49   50                                             
CONECT   10    8   11   51   52                                             
CONECT   11   10   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   54                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   20   58                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18   21   32   62                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   31   63                                             
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   26   27                                             
CONECT   25   24   66   67   68                                             
CONECT   26   24   69                                                       
CONECT   27   24   28   29   70                                             
CONECT   28   27   71                                                       
CONECT   29   27   30   31   72                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   22                                                       
CONECT   32   20   33   76   77                                             
CONECT   33   32   34   78                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   79   80   81                                             
CONECT   36   34    2   82   83                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
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
    0.9012   -4.2050   -1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284   -3.5467   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351   -4.0073   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -3.4942    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -2.3455    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.4049   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -0.3023   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    1.0786   -0.0268 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5682    1.3607    1.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652    1.2262   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.5359   -1.4736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564    3.5434   -1.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    3.6208   -2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9662    4.5669   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    4.5409    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    3.3712    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    2.2756    1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.1368    0.4733 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9260    3.3335    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    0.9531    0.8714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5798    0.4683   -0.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.5401   -0.1655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5818    1.3235   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799    0.7796   -1.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9837   -0.2910   -2.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7703    1.8349   -2.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6354    0.2731   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9382    1.3758    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446   -0.7197    0.4261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3619   -2.1088    0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -0.7491   -0.2348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391   -0.1400    1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786   -1.4705    1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -2.5541    0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9396   -3.8672    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501   -2.3896    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308   -3.5499   -1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6384   -4.4721   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -5.1458   -0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241   -4.9081   -0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1010   -4.1117    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1967   -2.0487    1.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.9514   -1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3666   -0.9432   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0007   -0.3181   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.4425    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7797   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167    0.8791    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    0.9929    1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    2.4616    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.4489   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.8503   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.6555   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    5.6110   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    5.5088    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.3495    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    1.4297    2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    1.9005   -0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282    3.8237   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186    3.0585    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705    4.0980    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144    1.2704    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630    0.9639    0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    1.0826   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6452    2.3966   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819   -0.9165   -2.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0995    0.1475   -3.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9134   -0.9067   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3860    2.1604   -2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -0.2108   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    1.1969    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -0.3465    1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -2.3539    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1932   -2.1453   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6262   -2.8747    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0921    0.0951    2.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -0.2622    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -1.5932    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -4.0574   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3001   -4.6900    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7814   -3.8294    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -2.0366    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0633   -1.5894   -0.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  6
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36  2  1  0
 31 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  6
  9 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 20 62  1  1
 22 63  1  1
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 25 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 29 72  1  1
 30 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₇NO₅

Average Mass

501.7080 Da

Monoisotopic Mass

501.34542 Da

IUPAC Name

(3Z,5Z,7S,8S,10Z,13Z,15Z,19S)-8-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one

Traditional Name

(3Z,5Z,7S,8S,10Z,13Z,15Z,19S)-8-{[(2R,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-7,11,13,19-tetramethyl-1-azacycloicosa-3,5,10,13,15-pentaen-2-one

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@](C)(O)[C@@H]1O)O[C@H]1C\C=C(C)/C\C(C)=C/C=C\CC[C@H](C)CNC(=O)\C=C/C=C\[C@@H]1C

InChI Identifier

InChI=1S/C30H47NO5/c1-21-12-8-7-9-13-23(3)20-31-27(32)15-11-10-14-24(4)26(17-16-22(2)18-21)36-28-19-30(6,34)29(33)25(5)35-28/h7-8,10-12,14-16,23-26,28-29,33-34H,9,13,17-20H2,1-6H3,(H,31,32)/b8-7-,14-10-,15-11-,21-12-,22-16-/t23-,24-,25+,26-,28-,29+,30-/m0/s1

InChI Key

YVXZXDRTHFRUIX-QVKUDSFRSA-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	11372778

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. HC34	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Sugar acid
Monosaccharide
Oxane
Tertiary alcohol
1,2-diol
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	5.87	ALOGPS
logP	4.93	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-0.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	88.02 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	150.01 m³·mol⁻¹	ChemAxon
Polarizability	57.65 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

NPAtlas ID

NPA017910

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015921

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101073737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matsushima Y, Nakayama T, Fujita M, Bhandari R, Eguchi T, Shindo K, Kakinuma K: Isolation and structure elucidation of vicenistatin M, and importance of the vicenisamine aminosugar for exerting cytotoxicity of vicenistatin. J Antibiot (Tokyo). 2001 Mar;54(3):211-9. doi: 10.7164/antibiotics.54.211. [PubMed:11372778 ]

Showing NP-Card for Vicenistatin M (NP0003664)

MOL for NP0003664 (Vicenistatin M)

3D MOL for NP0003664 (Vicenistatin M)

3D SDF for NP0003664 (Vicenistatin M)

3D-SDF for NP0003664 (Vicenistatin M)

PDB for NP0003664 (Vicenistatin M)

3D PDB for NP0003664 (Vicenistatin M)

SMILES for NP0003664 (Vicenistatin M)

INCHI for NP0003664 (Vicenistatin M)

Structure for NP0003664 (Vicenistatin M)

3D Structure for NP0003664 (Vicenistatin M)