NP-MRD: Showing NP-Card for 29-nor-penasterone (NP0043672)

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Record Information

Version

1.0

Created at

2021-06-21 01:00:45 UTC

Updated at

2021-06-30 00:19:29 UTC

NP-MRD ID

NP0043672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-nor-penasterone

Provided By

JEOL Database JEOL Logo

Description

(2S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. 29-nor-penasterone is found in Penares sp. It was first documented in 2013 (Kolesnikova, S. A., et al.). Based on a literature review very few articles have been published on (2S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

 76 79  0  0  0  0            999 V2000
   -0.4076    3.8892   -6.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    4.9061   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    6.0480   -6.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    4.8562   -4.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.7845   -3.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5349    4.2537   -2.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5422    3.2404   -1.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    3.0121   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.9164   -1.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6552    2.1670   -2.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5143    0.9930   -1.7080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4929   -0.0789   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0409   -0.8303   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.1299   -2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.2281   -3.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.1910   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.7760    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.2900    0.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8275   -0.0332   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6095    0.8321   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1278    1.5117    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -2.9314    1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6040   -2.2950    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -4.0015    1.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3743   -5.2005    2.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9368   -5.8065    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -7.0255    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -4.8450    1.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3304   -5.5960    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.6628    0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7914   -2.6474    0.6549 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3676   -1.6128   -0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5538    4.3841   -6.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    3.1349   -5.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    3.3712   -7.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    6.5907   -7.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    5.6700   -7.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    6.7659   -6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    5.6646   -4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    2.8546   -4.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.5590   -3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    5.1870   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.5217   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7385   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6197    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    2.3125   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.9521   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.4478   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2218   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    3.1051   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.6751   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.3212   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -1.7205   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.0817    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -2.0991    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.3305   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.5301    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.0509    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.7926    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.2423    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.4508    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.0044    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9102    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.3578    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.5681    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.9275    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -5.9602    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -4.4929    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -5.9149    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -6.4931    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -4.9787    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.0991   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.1345    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.1481    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.0300   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.7417   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 20  1  0  0  0  0
 31 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32 16  1  0  0  0  0
  9  7  1  0  0  0  0
 17 16  2  0  0  0  0
  7  6  1  0  0  0  0
 26 28  1  0  0  0  0
  6  5  1  0  0  0  0
 28 30  1  0  0  0  0
  5  4  1  0  0  0  0
 22 24  1  0  0  0  0
  4  2  2  3  0  0  0
 22 30  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 16 12  1  0  0  0  0
 30 72  1  6  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  9 48  1  6  0  0  0
 20 12  1  0  0  0  0
 22 23  1  1  0  0  0
 20 21  1  1  0  0  0
 25 26  1  0  0  0  0
  2  3  1  0  0  0  0
 25 24  1  0  0  0  0
 12 13  1  6  0  0  0
 22 17  1  0  0  0  0
 30 31  1  0  0  0  0
 13 15  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  7 44  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 39  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 15 53  1  0  0  0  0
M  END

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -0.4076    3.8892   -6.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    4.9061   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    6.0480   -6.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    4.8562   -4.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.7845   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    4.2537   -2.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    3.2404   -1.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    3.0121   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.9164   -1.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6552    2.1670   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.9930   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.0789   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0409   -0.8303   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.1299   -2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.2281   -3.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.1910   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.7760    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.2900    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.0332   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.8321   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1278    1.5117    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -2.9314    1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6040   -2.2950    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -4.0015    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -5.2005    2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -5.8065    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -7.0255    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -4.8450    1.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3304   -5.5960    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.6628    0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3676   -1.6128   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    4.3841   -6.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    3.1349   -5.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    3.3712   -7.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    6.5907   -7.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    5.6700   -7.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    6.7659   -6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    5.6646   -4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    2.8546   -4.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.5590   -3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    5.1870   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.5217   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7385   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6197    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    2.3125   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.9521   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.4478   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2218   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3772   -0.3305   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.5301    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.0509    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.7926    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.2423    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.4508    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.0044    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9102    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.3578    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.5681    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.9275    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -5.9602    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -4.4929    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -5.9149    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -6.4931    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -4.9787    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.0991   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.1345    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.1481    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.0300   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.7417   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 20  1  0
 31 32  1  0
 26 27  2  0
 32 16  1  0
  9  7  1  0
 17 16  2  0
  7  6  1  0
 26 28  1  0
  6  5  1  0
 28 30  1  0
  5  4  1  0
 22 24  1  0
  4  2  2  3
 22 30  1  0
  2  1  1  0
 17 18  1  0
 28 29  1  0
 16 12  1  0
 30 72  1  6
 20 19  1  0
  7  8  1  0
 19 18  1  0
  9 48  1  6
 20 12  1  0
 22 23  1  1
 20 21  1  1
 25 26  1  0
  2  3  1  0
 25 24  1  0
 12 13  1  6
 22 17  1  0
 30 31  1  0
 13 15  1  0
 12 11  1  0
 13 14  2  0
 25 66  1  0
 25 67  1  0
 28 68  1  1
 24 64  1  0
 24 65  1  0
 31 73  1  0
 31 74  1  0
 19 56  1  0
 19 57  1  0
 18 54  1  0
 18 55  1  0
 11 51  1  0
 11 52  1  0
 10 49  1  0
 10 50  1  0
  7 44  1  1
  6 42  1  0
  6 43  1  0
  5 40  1  0
  5 41  1  0
  4 39  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
  8 45  1  0
  8 46  1  0
  8 47  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 21 58  1  0
 21 59  1  0
 21 60  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
 32 75  1  0
 32 76  1  0
 15 53  1  0
M  END


  Mrv1652306212103003D          

 76 79  0  0  0  0            999 V2000
   -0.4076    3.8892   -6.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    4.9061   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    6.0480   -6.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    4.8562   -4.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.7845   -3.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5349    4.2537   -2.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5422    3.2404   -1.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    3.0121   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.9164   -1.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6552    2.1670   -2.2105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5143    0.9930   -1.7080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4929   -0.0789   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0409   -0.8303   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.1299   -2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.2281   -3.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.1910   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.7760    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.2900    0.5390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8275   -0.0332   -0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6095    0.8321   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1278    1.5117    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -2.9314    1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6040   -2.2950    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -4.0015    1.5324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3743   -5.2005    2.3993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9368   -5.8065    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -7.0255    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -4.8450    1.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3304   -5.5960    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.6628    0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7914   -2.6474    0.6549 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3676   -1.6128   -0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5538    4.3841   -6.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    3.1349   -5.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    3.3712   -7.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    6.5907   -7.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    5.6700   -7.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    6.7659   -6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327    5.6646   -4.7217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134    2.8546   -4.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003    3.5590   -3.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001    5.1870   -2.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    4.5217   -2.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    3.7385   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6197    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    2.3125   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.9521   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.4478   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2218   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    3.1051   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.6751   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.3212   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -1.7205   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.0817    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -2.0991    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.3305   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.5301    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.0509    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.7926    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.2423    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.4508    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.0044    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9102    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.3578    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.5681    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.9275    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -5.9602    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -4.4929    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -5.9149    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -6.4931    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -4.9787    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.0991   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.1345    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.1481    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.0300   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.7417   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 20  1  0  0  0  0
 31 32  1  0  0  0  0
 26 27  2  0  0  0  0
 32 16  1  0  0  0  0
  9  7  1  0  0  0  0
 17 16  2  0  0  0  0
  7  6  1  0  0  0  0
 26 28  1  0  0  0  0
  6  5  1  0  0  0  0
 28 30  1  0  0  0  0
  5  4  1  0  0  0  0
 22 24  1  0  0  0  0
  4  2  2  3  0  0  0
 22 30  1  0  0  0  0
  2  1  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 16 12  1  0  0  0  0
 30 72  1  6  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  9 48  1  6  0  0  0
 20 12  1  0  0  0  0
 22 23  1  1  0  0  0
 20 21  1  1  0  0  0
 25 26  1  0  0  0  0
  2  3  1  0  0  0  0
 25 24  1  0  0  0  0
 12 13  1  6  0  0  0
 22 17  1  0  0  0  0
 30 31  1  0  0  0  0
 13 15  1  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 28 68  1  1  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
  7 44  1  1  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  4 39  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 15 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O3/c1-18(2)8-7-9-19(3)21-13-17-29(26(31)32)24-11-10-22-20(4)25(30)14-15-27(22,5)23(24)12-16-28(21,29)6/h8,19-22H,7,9-17H2,1-6H3,(H,31,32)/t19-,20+,21-,22+,27+,28-,29+/m1/s1

> <INCHI_KEY>
XPVBOVLRGJGVJN-SKDMXAQLSA-N

> <FORMULA>
C29H44O3

> <MOLECULAR_WEIGHT>
440.668

> <EXACT_MASS>
440.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17522360583871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <ALOGPS_LOGP>
6.22

> <JCHEM_LOGP>
6.905878523666665

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.826800579322434

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.549376969489563

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4122744122443756

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
130.9386

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 79  0  0  0  0  0  0  0  0999 V2000
   -0.4076    3.8892   -6.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    4.9061   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    6.0480   -6.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    4.8562   -4.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.7845   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    4.2537   -2.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    3.2404   -1.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    3.0121   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.9164   -1.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6552    2.1670   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.9930   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.0789   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0409   -0.8303   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.1299   -2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -1.2281   -3.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.1910   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035   -1.7760    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.2900    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275   -0.0332   -0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.8321   -0.6212 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1278    1.5117    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864   -2.9314    1.4429 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6040   -2.2950    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -4.0015    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -5.2005    2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -5.8065    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -7.0255    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -4.8450    1.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3304   -5.5960    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.6628    0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7914   -2.6474    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.6128   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    4.3841   -6.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    3.1349   -5.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    3.3712   -7.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    6.5907   -7.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    5.6700   -7.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    6.7659   -6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0079    3.7385   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6197    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    2.3125   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.9521   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.4478   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2218   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    3.1051   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.6751   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.3212   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -1.7205   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1127   -2.0991    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6701    2.2423    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.4508    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.0044    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9102    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.3578    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.5681    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.9275    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -5.9602    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -4.4929    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -5.9149    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -6.4931    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -4.9787    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.0991   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.1345    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.1481    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.0300   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.7417   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  9  1  0
  9 20  1  0
 31 32  1  0
 26 27  2  0
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  9  7  1  0
 17 16  2  0
  7  6  1  0
 26 28  1  0
  6  5  1  0
 28 30  1  0
  5  4  1  0
 22 24  1  0
  4  2  2  3
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  2  1  1  0
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 20 19  1  0
  7  8  1  0
 19 18  1  0
  9 48  1  6
 20 12  1  0
 22 23  1  1
 20 21  1  1
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  2  3  1  0
 25 24  1  0
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 12 11  1  0
 13 14  2  0
 25 66  1  0
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 31 73  1  0
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  7 44  1  1
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  5 40  1  0
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  8 45  1  0
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 32 75  1  0
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 15 53  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.408   3.889  -6.372  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.450   4.906  -5.997  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.579   6.048  -6.972  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.222   4.856  -4.894  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.250   3.785  -3.837  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.535   4.254  -2.565  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.542   3.240  -1.388  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.980   3.012  -0.913  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.802   1.916  -1.726  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.655   2.167  -2.211  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.514   0.993  -1.708  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.493  -0.079  -1.284  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.041  -0.830  -2.574  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.092  -1.130  -2.916  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.069  -1.228  -3.358  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.918  -1.191  -0.329  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.004  -1.776   0.486  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.447  -1.290   0.539  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.827  -0.033  -0.271  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.610   0.832  -0.621  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.128   1.512   0.702  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.386  -2.931   1.443  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.604  -2.295   2.839  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.737  -4.002   1.532  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.374  -5.200   2.399  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.937  -5.806   1.964  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.048  -7.026   1.835  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.114  -4.845   1.808  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.330  -5.596   1.258  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.673  -3.663   0.909  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.791  -2.647   0.655  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.368  -1.613  -0.386  0.00  0.00           C+0
HETATM   33  H   UNK     0       0.554   4.384  -6.547  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.239   3.135  -5.601  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.701   3.371  -7.291  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.631   6.591  -7.048  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.844   5.670  -7.964  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.350   6.766  -6.672  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.933   5.665  -4.722  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.813   2.855  -4.209  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.300   3.559  -3.621  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.000   5.187  -2.218  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.500   4.522  -2.810  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.008   3.739  -0.569  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.000   2.620   0.106  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.515   2.313  -1.563  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.543   3.952  -0.891  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.351   1.448  -2.553  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.681   2.222  -3.305  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.068   3.105  -1.823  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.218   0.675  -2.484  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.127   1.321  -0.860  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.623  -1.720  -4.080  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.696  -1.082   1.587  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.113  -2.099   0.216  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.377  -0.331  -1.169  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.561   0.530   0.316  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.951   2.051   1.184  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.246   0.793   1.436  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.670   2.242   0.538  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.302  -1.451   2.801  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.996  -3.004   3.572  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.337  -1.910   3.250  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.977  -4.358   0.521  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.659  -3.568   1.939  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.296  -4.928   3.456  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.159  -5.960   2.314  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.377  -4.493   2.811  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.166  -5.915   0.223  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.541  -6.493   1.851  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.233  -4.979   1.293  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.413  -4.099  -0.070  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.698  -3.135   0.281  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.078  -2.148   1.587  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.567  -2.030  -1.380  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.022  -0.742  -0.271  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39                                                  
CONECT    5    6    4   40   41                                             
CONECT    6    7    5   42   43                                             
CONECT    7    9    6    8   44                                             
CONECT    8    7   45   46   47                                             
CONECT    9   10   20    7   48                                             
CONECT   10   11    9   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   16   20   13   11                                             
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   53                                                       
CONECT   16   32   17   12                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   54   55                                             
CONECT   19   20   18   56   57                                             
CONECT   20    9   19   12   21                                             
CONECT   21   20   58   59   60                                             
CONECT   22   24   30   23   17                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   25   64   65                                             
CONECT   25   26   24   66   67                                             
CONECT   26   27   28   25                                                  
CONECT   27   26                                                            
CONECT   28   26   30   29   68                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   22   72   31                                             
CONECT   31   32   30   73   74                                             
CONECT   32   31   16   75   76                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   15                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  158    0
END

RDKit          3D

76 79  0  0  0  0  0  0  0  0999 V2000
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   -1.4502    4.9061   -5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    6.0480   -6.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217    4.8562   -4.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    3.7845   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    4.2537   -2.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422    3.2404   -1.3884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9803    3.0121   -0.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8018    1.9164   -1.7263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6552    2.1670   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.9930   -1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -0.0789   -1.2835 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0409   -0.8303   -2.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -1.1299   -2.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9179   -1.1910   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6040   -2.2950    2.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -4.0015    1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3743   -5.2005    2.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   -5.8065    1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0477   -7.0255    1.8351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -4.8450    1.8079 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3304   -5.5960    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -3.6628    0.9091 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7914   -2.6474    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -1.6128   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5538    4.3841   -6.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    3.1349   -5.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    3.3712   -7.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307    6.5907   -7.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0079    3.7385   -0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.6197    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    2.3125   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426    3.9521   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.4478   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    2.2218   -3.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    3.1051   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    0.6751   -2.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    1.3212   -0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -1.7205   -4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955   -1.0817    1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -2.0991    0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3772   -0.3305   -1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609    0.5301    0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506    2.0509    1.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    0.7926    1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    2.2423    0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3015   -1.4508    2.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -3.0044    3.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366   -1.9102    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9772   -4.3578    0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -3.5681    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2957   -4.9275    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -5.9602    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -4.4929    2.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1660   -5.9149    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -6.4931    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -4.9787    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133   -4.0991   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6980   -3.1345    0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783   -2.1481    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -2.0300   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0216   -0.7417   -0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
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  7  6  1  0
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  6  5  1  0
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  4  2  2  3
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 15 53  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S,6S,7S,11S,14R,15R)-2,6,15-Trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-11-carboxylate	Generator

Chemical Formula

C₂₉H₄₄O₃

Average Mass

440.6680 Da

Monoisotopic Mass

440.32905 Da

IUPAC Name

(2S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

Traditional Name

(2S,6S,7S,11S,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-11-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C3=C(C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C29H44O3/c1-18(2)8-7-9-19(3)21-13-17-29(26(31)32)24-11-10-22-20(4)25(30)14-15-27(22,5)23(24)12-16-28(21,29)6/h8,19-22H,7,9-17H2,1-6H3,(H,31,32)/t19-,20+,21-,22+,27+,28-,29+/m1/s1

InChI Key

XPVBOVLRGJGVJN-SKDMXAQLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penares sp.	JEOL database	Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Steroid acid
3-oxosteroid
3-oxo-5-alpha-steroid
Oxosteroid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.22	ALOGPS
logP	6.91	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.55	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	130.94 m³·mol⁻¹	ChemAxon
Polarizability	53.18 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29784951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kolesnikova, S. A., et al. (2013). Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013). J. Nat. Prod..

Showing NP-Card for 29-nor-penasterone (NP0043672)

MOL for NP0043672 (29-nor-penasterone)

3D MOL for NP0043672 (29-nor-penasterone)

3D SDF for NP0043672 (29-nor-penasterone)

3D-SDF for NP0043672 (29-nor-penasterone)

PDB for NP0043672 (29-nor-penasterone)

3D PDB for NP0043672 (29-nor-penasterone)

SMILES for NP0043672 (29-nor-penasterone)

INCHI for NP0043672 (29-nor-penasterone)

Structure for NP0043672 (29-nor-penasterone)

3D Structure for NP0043672 (29-nor-penasterone)