NP-MRD: Showing NP-Card for Beauverolide N (NP0003951)

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Record Information

Version

2.0

Created at

2020-12-09 01:29:12 UTC

Updated at

2021-07-15 16:47:49 UTC

NP-MRD ID

NP0003951

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Beauverolide N

Provided By

NPAtlas

Description

(3R,6S,9S,13S)-13-[(2S)-hexan-2-yl]-5,8,11-trihydroxy-9-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Beauverolide N is found in Beauveria. Based on a literature review very few articles have been published on (3R,6S,9S,13S)-13-[(2S)-hexan-2-yl]-5,8,11-trihydroxy-9-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

 77 78  0  0  0  0            999 V2000
   -4.6832    5.1108    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    5.0863   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2723    4.5958   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9875    3.1993   -0.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6106    2.7995   -1.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    2.8094   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.4770   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1774    1.1137   -0.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2945    1.6753   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8199    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    1.0098    0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.3079    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.2167    1.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9590    0.2808    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.6338    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.1159    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.2471    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    1.8006   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -0.1027    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.5507    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.8958    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.1150    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.2202    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.0366   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1662   -4.5008    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.8285   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.6807   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.7810   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.9386   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1336   -2.7171   -0.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8632   -4.0300    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1393   -3.9137    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -4.8477    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.6780   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.9458   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.5316   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    4.1183    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    5.8582    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    5.3553    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.4252   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    6.1180   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    4.7185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    5.3288   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.4951   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.2840    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.6038   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.6672   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.8396   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.9715   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.6994    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    0.0087   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.3654   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.5068   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.0180   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1773    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.5803    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.3269    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    3.1912    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    2.0916   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.7400   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.6045    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.6541    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.8641   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.6343    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -5.0827   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -4.9978   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -3.4074   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.6924    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9278   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.0941    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -4.6864   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.4002    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -2.8530    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -4.4395    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -5.0510   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -4.3816    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -5.8468    1.1255 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36  7  1  0  0  0  0
 20 14  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
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -4.6832    5.1108    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    5.0863   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.5958   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    3.1993   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.7995   -1.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    2.8094   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.4770   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1774    1.1137   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    1.6753   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8199    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    1.0098    0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.3079    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.2167    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2808    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.6338    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.1159    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.2471    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    1.8006   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -0.1027    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.5507    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.8958    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.1150    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.2202    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.0366   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1662   -4.5008    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.8285   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.6807   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.7810   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.9386   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1336   -2.7171   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -4.0300    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1393   -3.9137    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -4.8477    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.6780   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.9458   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.5316   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    4.1183    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    5.8582    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    5.3553    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.4252   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    6.1180   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    4.7185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    5.3288   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.4951   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.2840    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.6038   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.6672   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.8396   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.9715   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7588   -1.1773    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.5803    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.3269    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    3.1912    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    2.0916   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.7400   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.6045    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.6541    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.8641   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.6343    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -5.0827   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -4.9978   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -3.4074   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.6924    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9278   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.0941    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -4.6864   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.4002    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -2.8530    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -4.4395    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -5.0510   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -4.3816    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -5.8468    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36  7  1  0
 20 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 25 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END


  Mrv1652307012117493D          

 77 78  0  0  0  0            999 V2000
   -4.6832    5.1108    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    5.0863   -0.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2723    4.5958   -1.0266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9875    3.1993   -0.5318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6106    2.7995   -1.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    2.8094   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.4770   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1774    1.1137   -0.9801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2945    1.6753   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8199    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    1.0098    0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.3079    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.2167    1.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9590    0.2808    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.6338    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.1159    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.2471    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    1.8006   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -0.1027    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.5507    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.8958    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.1150    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.2202    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.0366   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1662   -4.5008    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.8285   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.6807   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.7810   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.9386   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1336   -2.7171   -0.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8632   -4.0300    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1393   -3.9137    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -4.8477    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.6780   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.9458   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.5316   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    4.1183    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    5.8582    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    5.3553    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.4252   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    6.1180   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    4.7185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    5.3288   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.4951   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.2840    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.6038   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.6672   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.8396   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.9715   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.6994    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    0.0087   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.3654   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.5068   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.0180   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1773    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.5803    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.3269    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    3.1912    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    2.0916   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.7400   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.6045    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.6541    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.8641   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.6343    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -5.0827   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -4.9978   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -3.4074   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.6924    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9278   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.0941    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -4.6864   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.4002    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -2.8530    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -4.4395    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -5.0510   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -4.3816    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -5.8468    1.1255 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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36  7  1  0  0  0  0
 20 14  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
  2 40  1  0  0  0  0
  2 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  1  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 54  1  6  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 20 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  1  6  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  1  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  6  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003951

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(OC(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H41N3O6/c1-6-7-8-17(4)23-15-24(32)29-21(14-19-9-11-20(31)12-10-19)26(34)28-18(5)25(33)30-22(13-16(2)3)27(35)36-23/h9-12,16-18,21-23,31H,6-8,13-15H2,1-5H3,(H,28,34)(H,29,32)(H,30,33)/t17-,18-,21-,22+,23-/m0/s1

> <INCHI_KEY>
NWKVHYRNFXGDJI-GZEZKRSXSA-N

> <FORMULA>
C27H41N3O6

> <MOLECULAR_WEIGHT>
503.64

> <EXACT_MASS>
503.299536052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.68397475961044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,13S)-13-[(2S)-hexan-2-yl]-9-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.495980551999998

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.999114952604096

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48305056429263

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8939087363767144

> <JCHEM_POLAR_SURFACE_AREA>
133.82999999999998

> <JCHEM_REFRACTIVITY>
134.93619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,13S)-13-[(2S)-hexan-2-yl]-9-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 78  0  0  0  0  0  0  0  0999 V2000
   -4.6832    5.1108    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    5.0863   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.5958   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    3.1993   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.7995   -1.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    2.8094   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.4770   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1774    1.1137   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    1.6753   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8199    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    1.0098    0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.3079    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.2167    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2808    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.6338    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.1159    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.2471    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    1.8006   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -0.1027    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.5507    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.8958    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.1150    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.2202    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.0366   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1662   -4.5008    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.8285   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.6807   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.7810   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.9386   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1336   -2.7171   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -4.0300    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1393   -3.9137    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -4.8477    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -0.6780   -1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.9458   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    0.5316   -0.6117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    4.1183    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    5.8582    1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    5.3553    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.4252   -0.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8135    6.1180   -0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    4.7185   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5283    5.3288   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7700    2.4951   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.2840    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    3.6038   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0533    3.6672   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    1.8396   -3.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6784    2.9715   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.6994    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2636    0.0087   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    1.3654   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    1.5068   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.0180   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1773    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.5803    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.3269    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    3.1912    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    2.0916   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.7400   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.6045    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.6541    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.8641   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.6343    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -5.0827   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -4.9978   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -3.4074   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.6924    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9278   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.0941    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -4.6864   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7049   -4.4002    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9397   -2.8530    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -4.4395    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -5.0510   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -4.3816    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -5.8468    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 34 36  1  0
 36  7  1  0
 20 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  1
  6 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  1
  8 51  1  0
  8 52  1  0
 11 53  1  0
 12 54  1  6
 13 55  1  0
 13 56  1  0
 15 57  1  0
 16 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 23 62  1  0
 24 63  1  6
 25 64  1  0
 25 65  1  0
 25 66  1  0
 28 67  1  0
 29 68  1  1
 30 69  1  0
 30 70  1  0
 31 71  1  6
 32 72  1  0
 32 73  1  0
 32 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  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      -4.683   5.111   0.975  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.624   5.086  -0.545  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.272   4.596  -1.027  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.987   3.199  -0.532  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.611   2.800  -1.067  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.606   2.809  -2.569  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.171   1.477  -0.467  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.177   1.114  -0.980  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.295   1.675  -0.182  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.133   2.820   0.316  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.521   1.010   0.051  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.685  -0.308   0.607  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.671  -0.217   1.748  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.959   0.281   1.250  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.278   1.634   1.302  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.478   2.116   0.835  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.398   1.247   0.299  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.596   1.801  -0.157  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.131  -0.103   0.224  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.923  -0.551   0.700  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.393  -0.896   1.103  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.646  -0.115   1.746  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.985  -2.220   0.897  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.223  -3.037  -0.253  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.166  -4.501   0.144  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.326  -2.829  -1.392  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.895  -2.681  -2.545  0.00  0.00           O+0
HETATM   28  N   UNK     0      -1.082  -2.781  -1.317  0.00  0.00           N+0
HETATM   29  C   UNK     0      -1.849  -1.939  -0.434  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.134  -2.717  -0.109  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.863  -4.030   0.559  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.139  -3.914   1.879  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.138  -4.848   0.726  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.253  -0.678  -1.183  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.660  -0.946  -2.362  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.168   0.532  -0.612  0.00  0.00           O+0
HETATM   37  H   UNK     0      -4.976   4.118   1.378  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.406   5.858   1.350  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.676   5.355   1.399  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.410   4.425  -0.949  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.814   6.118  -0.883  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.236   4.718  -2.119  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.528   5.329  -0.618  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.770   2.495  -0.806  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.850   3.284   0.575  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.925   3.604  -0.723  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.053   3.667  -2.962  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.317   1.840  -3.029  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.678   2.971  -2.897  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.068   1.699   0.639  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.264   0.009  -0.947  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.339   1.365  -2.063  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.428   1.507  -0.207  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.055  -1.018  -0.182  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.759  -1.177   2.298  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.256   0.580   2.434  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.547   2.327   1.732  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.697   3.191   0.892  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.598   2.092  -1.128  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.890  -0.740  -0.206  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.722  -1.605   0.638  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.439  -2.654   1.711  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.292  -2.864  -0.541  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.157  -4.634   1.238  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.028  -5.083  -0.246  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.248  -4.998  -0.253  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.617  -3.407  -1.967  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.378  -1.692   0.511  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.644  -2.928  -1.078  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.783  -2.094   0.532  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.206  -4.686  -0.087  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.705  -4.400   2.706  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.940  -2.853   2.068  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.149  -4.439   1.881  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.567  -5.051  -0.276  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.846  -4.382   1.429  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.813  -5.847   1.125  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6    7   46                                             
CONECT    6    5   47   48   49                                             
CONECT    7    5    8   36   50                                             
CONECT    8    7    9   51   52                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   53                                                  
CONECT   12   11   13   21   54                                             
CONECT   13   12   14   55   56                                             
CONECT   14   13   15   20                                                  
CONECT   15   14   16   57                                                  
CONECT   16   15   17   58                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   59                                                       
CONECT   19   17   20   60                                                  
CONECT   20   19   14   61                                                  
CONECT   21   12   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   62                                                  
CONECT   24   23   25   26   63                                             
CONECT   25   24   64   65   66                                             
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   67                                                  
CONECT   29   28   30   34   68                                             
CONECT   30   29   31   69   70                                             
CONECT   31   30   32   33   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   75   76   77                                             
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    7                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

RDKit          3D

77 78  0  0  0  0  0  0  0  0999 V2000
   -4.6832    5.1108    0.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6244    5.0863   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2723    4.5958   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    3.1993   -0.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.7995   -1.0668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6064    2.8094   -2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.4770   -0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1774    1.1137   -0.9801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2945    1.6753   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8199    0.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    1.0098    0.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6852   -0.3079    0.6068 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6713   -0.2167    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    0.2808    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    1.6338    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    2.1159    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3979    1.2471    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    1.8006   -0.1568 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315   -0.1027    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -0.5507    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -0.8958    1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.1150    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -2.2202    0.8973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -3.0366   -0.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1662   -4.5008    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -2.8285   -1.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -2.6807   -2.5448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -2.7810   -1.3167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.9386   -0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1336   -2.7171   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8632   -4.0300    0.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1393   -3.9137    1.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376   -4.8477    0.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6602   -0.9458   -2.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7700    2.4951   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    3.2840    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6784    2.9715   -2.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0680    1.6994    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4283    1.5068   -0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -1.0180   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7588   -1.1773    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559    0.5803    2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470    2.3269    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6965    3.1912    0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    2.0916   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898   -0.7400   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7220   -1.6045    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4392   -2.6541    1.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -2.8641   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -4.6343    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -5.0827   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -4.9978   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -3.4074   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -1.6924    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6436   -2.9278   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.0941    0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -4.6864   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9397   -2.8530    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -4.4395    1.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5669   -5.0510   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461   -4.3816    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134   -5.8468    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁N₃O₆

Average Mass

503.6400 Da

Monoisotopic Mass

503.29954 Da

IUPAC Name

(3R,6S,9S,13S)-13-[(2S)-hexan-2-yl]-9-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

Traditional Name

(3R,6S,9S,13S)-13-[(2S)-hexan-2-yl]-9-[(4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O1

InChI Identifier

InChI=1S/C27H41N3O6/c1-6-7-8-17(4)23-15-24(32)29-21(14-19-9-11-20(31)12-10-19)26(34)28-18(5)25(33)30-22(13-16(2)3)27(35)36-23/h9-12,16-18,21-23,31H,6-8,13-15H2,1-5H3,(H,28,34)(H,29,32)(H,30,33)/t17-,18-,21-,22+,23-/m0/s1

InChI Key

NWKVHYRNFXGDJI-GZEZKRSXSA-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
Beauveria	NPAtlas	11747104

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	2.87	ALOGPS
logP	3.5	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.48	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.94 m³·mol⁻¹	ChemAxon
Polarizability	55.68 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

NPA002946

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442499

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Beauverolide N (NP0003951)

MOL for NP0003951 (Beauverolide N)

3D MOL for NP0003951 (Beauverolide N)

3D SDF for NP0003951 (Beauverolide N)

3D-SDF for NP0003951 (Beauverolide N)

PDB for NP0003951 (Beauverolide N)

3D PDB for NP0003951 (Beauverolide N)

SMILES for NP0003951 (Beauverolide N)

INCHI for NP0003951 (Beauverolide N)

Structure for NP0003951 (Beauverolide N)

3D Structure for NP0003951 (Beauverolide N)