NP-MRD: Showing NP-Card for 3beta-acetoxy-urs-11,13(18)-dien-28-oic acid (NP0040920)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:33 UTC

Updated at

2021-06-30 00:15:08 UTC

NP-MRD ID

NP0040920

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxy-urs-11,13(18)-dien-28-oic acid

Provided By

JEOL Database JEOL Logo

Description

3beta-acetoxy-urs-11,13(18)-dien-28-oic acid is found in Eucalyptus camaldulensis Dehnh. 3beta-acetoxy-urs-11,13(18)-dien-28-oic acid was first documented in 2011 (Topcu, G., et al.). Based on a literature review very few articles have been published on (1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

 84 88  0  0  0  0            999 V2000
   -5.0047   -6.8588   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -6.2040   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -6.6860   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -5.0081   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -4.2498   -0.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2795   -3.4332   -1.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0781   -2.5260   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2555   -1.5586    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2857   -0.4806   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.9099    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8414   -0.1353   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.8154   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.2378    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.3568    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    3.2830    0.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5712    4.5267   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    3.6665    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8517    2.4864   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    4.1893    1.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9426    3.2058    2.6436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4422    2.8101    2.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5399    3.9786    3.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    4.1547    2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    4.8334    3.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.7112    3.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540    0.9689    3.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7730    0.3107    2.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7351   -0.9239    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.1018    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6487    1.1961    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.9944    3.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7044   -1.6163    2.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6833   -2.4375    1.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9324   -3.3698    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0853   -4.3409    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -2.6088    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -6.2277   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -7.8212   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -7.0359   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -4.9409    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -4.1136   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.8628   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.9610   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -3.1657   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.1460    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.3998   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.8296   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -1.7978    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.3737   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.2913   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.7723   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    5.0482   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    5.2471    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    4.2526   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    4.4705   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    2.2069   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.5981    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101    2.7563   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    5.1538    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    4.3839    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    2.3057    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    3.6347    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    5.4732    4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.9954    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    2.1506    4.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.6729    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.2041    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -1.6399    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.4650    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -0.6256    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8373    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.8071    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.9878    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4205    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.8169    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.2580    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.8471    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -3.1484    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -4.8564    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -5.1097    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.8188    3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -2.0562    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.9043    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -3.2987    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 21  1  0  0  0  0
 14 21  1  0  0  0  0
  8 10  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 10 29  1  0  0  0  0
  5 34  1  0  0  0  0
 21 20  1  0  0  0  0
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 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 34 33  1  0  0  0  0
  8  9  1  6  0  0  0
  8  7  1  0  0  0  0
 29 30  1  6  0  0  0
  8 33  1  0  0  0  0
 34 35  1  1  0  0  0
 10 11  1  0  0  0  0
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 15 14  1  0  0  0  0
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 21 22  1  1  0  0  0
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 17 18  1  0  0  0  0
 22 23  2  0  0  0  0
  5  4  1  0  0  0  0
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 15 16  1  0  0  0  0
 22 24  1  0  0  0  0
  6  5  1  0  0  0  0
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  4  2  1  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.0047   -6.8588   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -6.2040   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -6.6860   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -5.0081   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -4.2498   -0.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2795   -3.4332   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.5260   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -1.5586    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2857   -0.4806   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.9099    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8414   -0.1353   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.8154   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.2378    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.3568    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    3.2830    0.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5712    4.5267   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    3.6665    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8517    2.4864   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    4.1893    1.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    3.2058    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.8101    2.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5399    3.9786    3.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    4.1547    2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    4.8334    3.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.7112    3.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    0.9689    3.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    0.3107    2.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7351   -0.9239    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.1018    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6487    1.1961    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.9944    3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.6163    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.4375    1.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0853   -4.3409    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -2.6088    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -6.2277   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7243    5.2471    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    4.2526   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    4.4705   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    2.2069   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.5981    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101    2.7563   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    5.1538    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    4.3839    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    2.3057    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    3.6347    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    5.4732    4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.9954    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    2.1506    4.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.6729    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.2041    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -1.6399    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.4650    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -0.6256    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8373    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.8071    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.9878    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4205    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.8169    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.2580    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.8471    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -3.1484    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -4.8564    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -5.1097    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.8188    3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -2.0562    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.9043    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -3.2987    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 27 26  1  0
 26 25  1  0
 25 21  1  0
 14 21  1  0
  8 10  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 10 29  1  0
  5 34  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 15  1  0
 34 33  1  0
  8  9  1  6
  8  7  1  0
 29 30  1  6
  8 33  1  0
 34 35  1  1
 10 11  1  0
 34 36  1  0
 15 14  1  0
 29 27  1  0
 27 28  1  1
 13 12  1  0
 21 22  1  1
 12 11  2  0
 17 18  1  0
 22 23  2  0
  5  4  1  0
 13 27  1  0
 15 16  1  0
 22 24  1  0
  6  5  1  0
 33 78  1  1
  4  2  1  0
  2  1  1  0
  6  7  1  0
  2  3  2  0
  6 41  1  0
  6 42  1  0
  5 40  1  1
  7 43  1  0
  7 44  1  0
 32 76  1  0
 32 77  1  0
 31 74  1  0
 31 75  1  0
 10 48  1  1
 12 50  1  0
 11 49  1  0
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 20 61  1  0
 20 62  1  0
 19 59  1  0
 19 60  1  0
 17 55  1  6
 15 51  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 30 71  1  0
 30 72  1  0
 30 73  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 28 68  1  0
 28 69  1  0
 28 70  1  0
 18 56  1  0
 18 57  1  0
 18 58  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 24 63  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306212100573D          

 84 88  0  0  0  0            999 V2000
   -5.0047   -6.8588   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -6.2040   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -6.6860   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -5.0081   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -4.2498   -0.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2795   -3.4332   -1.2542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0781   -2.5260   -0.9933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2555   -1.5586    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2857   -0.4806   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500   -0.9099    0.5811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8414   -0.1353   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    0.8154   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2424    1.2378    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    2.3568    1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610    3.2830    0.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5712    4.5267   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    3.6665    0.1568 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8517    2.4864   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    4.1893    1.5454 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9426    3.2058    2.6436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4422    2.8101    2.6312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5399    3.9786    3.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    4.1547    2.8235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    4.8334    3.9507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    1.7112    3.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540    0.9689    3.5722 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7730    0.3107    2.1750 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7351   -0.9239    2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2252   -0.1018    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6487    1.1961    1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3332   -0.9944    3.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7044   -1.6163    2.7644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6833   -2.4375    1.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9324   -3.3698    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0853   -4.3409    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -2.6088    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -6.2277   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -7.8212   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -7.0359   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -4.9409    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -4.1136   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.8628   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.9610   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -3.1657   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.1460    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.3998   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.8296   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -1.7978    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.3737   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.2913   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.7723   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    5.0482   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    5.2471    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    4.2526   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    4.4705   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    2.2069   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.5981    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101    2.7563   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    5.1538    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    4.3839    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    2.3057    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    3.6347    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    5.4732    4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.9954    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    2.1506    4.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.6729    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.2041    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -1.6399    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.4650    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -0.6256    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8373    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.8071    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.9878    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4205    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.8169    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.2580    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.8471    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -3.1484    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -4.8564    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -5.1097    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.8188    3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -2.0562    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.9043    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -3.2987    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 21  1  0  0  0  0
 14 21  1  0  0  0  0
  8 10  1  0  0  0  0
 33 32  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 10 29  1  0  0  0  0
  5 34  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 17  1  0  0  0  0
 17 15  1  0  0  0  0
 34 33  1  0  0  0  0
  8  9  1  6  0  0  0
  8  7  1  0  0  0  0
 29 30  1  6  0  0  0
  8 33  1  0  0  0  0
 34 35  1  1  0  0  0
 10 11  1  0  0  0  0
 34 36  1  0  0  0  0
 15 14  1  0  0  0  0
 29 27  1  0  0  0  0
 27 28  1  1  0  0  0
 13 12  1  0  0  0  0
 21 22  1  1  0  0  0
 12 11  2  0  0  0  0
 17 18  1  0  0  0  0
 22 23  2  0  0  0  0
  5  4  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 22 24  1  0  0  0  0
  6  5  1  0  0  0  0
 33 78  1  1  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  1  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 10 48  1  1  0  0  0
 12 50  1  0  0  0  0
 11 49  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 17 55  1  6  0  0  0
 15 51  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 35 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 18 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 24 63  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
M  END
> <DATABASE_ID>
NP0040920

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]12C(=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9-10,19-20,23-25H,11-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,29+,30-,31-,32+/m1/s1

> <INCHI_KEY>
LCJDSKHRYIXMIQ-ZJFKBAMLSA-N

> <FORMULA>
C32H48O4

> <MOLECULAR_WEIGHT>
496.732

> <EXACT_MASS>
496.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.760936636128534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
6.83

> <JCHEM_LOGP>
6.617351338666665

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6637749729925035

> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816960288

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
143.6995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -5.0047   -6.8588   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6795   -6.2040   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -6.6860   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -5.0081   -0.3326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6737   -4.2498   -0.0239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2795   -3.4332   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.5260   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -1.5586    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2252   -0.1018    1.9320 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3332   -0.9944    3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7044   -1.6163    2.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -2.4375    1.4589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9324   -3.3698    1.2400 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0853   -4.3409    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -2.6088    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165   -6.2277   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -7.8212   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5103   -7.0359   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8519   -4.9409    0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0317   -4.1136   -2.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.8628   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.9610   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2008   -3.1657   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.1460    0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    0.3998   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9821   -0.8296   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7836   -1.7978    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.3737   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663    1.2913   -1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664    2.7723   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    5.0482   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    5.2471    0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    4.2526   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    4.4705   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    2.2069   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.5981    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9101    2.7563   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    5.1538    1.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4072    4.3839    1.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    2.3057    2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270    3.6347    3.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    5.4732    4.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.9954    3.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    2.1506    4.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.6729    3.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035    0.2041    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892   -1.6399    2.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.4650    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -0.6256    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.8373    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291    1.8071    2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161    0.9878    1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4205    3.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.8169    3.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.2580    3.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.8471    2.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -3.1484    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -4.8564    2.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414   -5.1097    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4029   -3.8188    3.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3733   -2.0562    0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3964   -1.9043    1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -3.2987    1.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 27 26  1  0
 26 25  1  0
 25 21  1  0
 14 21  1  0
  8 10  1  0
 33 32  1  0
 32 31  1  0
 31 29  1  0
 10 29  1  0
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 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 15  1  0
 34 33  1  0
  8  9  1  6
  8  7  1  0
 29 30  1  6
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 34 35  1  1
 10 11  1  0
 34 36  1  0
 15 14  1  0
 29 27  1  0
 27 28  1  1
 13 12  1  0
 21 22  1  1
 12 11  2  0
 17 18  1  0
 22 23  2  0
  5  4  1  0
 13 27  1  0
 15 16  1  0
 22 24  1  0
  6  5  1  0
 33 78  1  1
  4  2  1  0
  2  1  1  0
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  6 41  1  0
  6 42  1  0
  5 40  1  1
  7 43  1  0
  7 44  1  0
 32 76  1  0
 32 77  1  0
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 31 75  1  0
 10 48  1  1
 12 50  1  0
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 20 61  1  0
 20 62  1  0
 19 59  1  0
 19 60  1  0
 17 55  1  6
 15 51  1  6
  9 45  1  0
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 30 71  1  0
 30 72  1  0
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 35 79  1  0
 35 80  1  0
 35 81  1  0
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 28 68  1  0
 28 69  1  0
 28 70  1  0
 18 56  1  0
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 18 58  1  0
 16 52  1  0
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 16 54  1  0
 24 63  1  0
  1 37  1  0
  1 38  1  0
  1 39  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      -5.005  -6.859  -1.198  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.680  -6.204  -0.955  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.603  -6.686  -1.276  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.863  -5.008  -0.333  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.674  -4.250  -0.024  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.280  -3.433  -1.254  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.078  -2.526  -0.993  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.256  -1.559   0.220  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.286  -0.481  -0.189  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.150  -0.910   0.581  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.841  -0.135  -0.519  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.767   0.815  -0.304  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.242   1.238   1.021  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.998   2.357   1.217  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.461   3.283   0.071  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.571   4.527  -0.063  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.957   3.667   0.157  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.852   2.486  -0.253  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.329   4.189   1.545  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.943   3.206   2.644  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.442   2.810   2.631  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.540   3.979   3.094  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.361   4.155   2.824  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.137   4.833   3.951  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.276   1.711   3.707  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.954   0.969   3.572  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.773   0.311   2.175  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.735  -0.924   2.160  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.225  -0.102   1.932  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.649   1.196   1.890  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.333  -0.994   3.069  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.704  -1.616   2.764  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.683  -2.438   1.459  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.932  -3.370   1.240  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.085  -4.341   2.444  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.270  -2.609   1.138  0.00  0.00           C+0
HETATM   37  H   UNK     0      -5.617  -6.228  -1.847  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.848  -7.821  -1.693  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.510  -7.036  -0.245  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.852  -4.941   0.213  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.032  -4.114  -2.079  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.139  -2.863  -1.622  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.878  -1.961  -1.911  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.201  -3.166  -0.828  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.903  -0.146   0.647  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.804   0.400  -0.625  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.982  -0.830  -0.955  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.784  -1.798   0.716  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.597  -0.374  -1.550  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.166   1.291  -1.192  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.366   2.772  -0.890  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.793   5.048  -1.002  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.724   5.247   0.744  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.511   4.253  -0.085  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.157   4.471  -0.565  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.660   2.207  -1.295  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.681   1.598   0.362  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.910   2.756  -0.174  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.840   5.154   1.724  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.407   4.384   1.596  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.562   2.306   2.537  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.227   3.635   3.613  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.426   5.473   4.164  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.104   0.995   3.663  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.327   2.151   4.713  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.154   1.673   3.806  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.904   0.204   4.358  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.489  -1.640   2.950  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.740  -1.465   1.210  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.778  -0.626   2.316  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.424   1.837   1.034  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.529   1.807   2.787  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.716   0.988   1.857  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.415  -0.421   4.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.360  -1.817   3.278  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.950  -2.258   3.616  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.481  -0.847   2.738  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.851  -3.148   1.602  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.143  -4.856   2.660  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.841  -5.110   2.247  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.403  -3.819   3.353  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.373  -2.056   0.203  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.396  -1.904   1.966  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.122  -3.299   1.180  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   34    4    6   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8   10    9    7   33                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   29   11   48                                             
CONECT   11   10   12   49                                                  
CONECT   12   13   11   50                                                  
CONECT   13   14   12   27                                                  
CONECT   14   13   21   15                                                  
CONECT   15   17   14   16   51                                             
CONECT   16   15   52   53   54                                             
CONECT   17   19   15   18   55                                             
CONECT   18   17   56   57   58                                             
CONECT   19   20   17   59   60                                             
CONECT   20   21   19   61   62                                             
CONECT   21   25   14   20   22                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   63                                                       
CONECT   25   26   21   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27   26   29   28   13                                             
CONECT   28   27   68   69   70                                             
CONECT   29   31   10   30   27                                             
CONECT   30   29   71   72   73                                             
CONECT   31   32   29   74   75                                             
CONECT   32   33   31   76   77                                             
CONECT   33   32   34    8   78                                             
CONECT   34    5   33   35   36                                             
CONECT   35   34   79   80   81                                             
CONECT   36   34   82   83   84                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
   -5.0047   -6.8588   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2795   -3.4332   -1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -2.5260   -0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7666    0.8154   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,4AS,6as,6BR,8ar,10S,12as,12BR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₂H₄₈O₄

Average Mass

496.7320 Da

Monoisotopic Mass

496.35526 Da

IUPAC Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-4a-carboxylic acid

Traditional Name

(1S,2R,4aS,6aS,6bR,8aR,10S,12aS,12bR)-10-(acetyloxy)-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]12C(=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C32H48O4/c1-19-11-16-32(27(34)35)18-17-30(7)22(26(32)20(19)2)9-10-24-29(6)14-13-25(36-21(3)33)28(4,5)23(29)12-15-31(24,30)8/h9-10,19-20,23-25H,11-18H2,1-8H3,(H,34,35)/t19-,20+,23+,24-,25+,29+,30-,31-,32+/m1/s1

InChI Key

LCJDSKHRYIXMIQ-ZJFKBAMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Eucalyptus camaldulensis Dehnh	JEOL database	Topcu, G., et al, Phyto. Lett. 4, 421 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.83	ALOGPS
logP	6.62	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	143.7 m³·mol⁻¹	ChemAxon
Polarizability	58.76 Å³	ChemAxon
Number of Rings	5	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

9082443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10907184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Topcu, G., et al. (2011). Topcu, G., et al, Phyto. Lett. 4, 421 (2011). Phyto. Lett..

Showing NP-Card for 3beta-acetoxy-urs-11,13(18)-dien-28-oic acid (NP0040920)

MOL for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

3D MOL for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

3D SDF for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

3D-SDF for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

PDB for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

3D PDB for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

SMILES for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

INCHI for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

Structure for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)

3D Structure for NP0040920 (3beta-acetoxy-urs-11,13(18)-dien-28-oic acid)