NP-MRD: Showing NP-Card for 3beta-acetoxy-12,19-dioxo-13(18)-oleanene (NP0031019)

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Record Information

Version

2.0

Created at

2021-06-19 22:13:18 UTC

Updated at

2021-06-29 23:59:21 UTC

NP-MRD ID

NP0031019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-acetoxy-12,19-dioxo-13(18)-oleanene

Provided By

JEOL Database JEOL Logo

Description

3Beta-Acetoxyoleana-13(18)-ene-12,19-dione belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). 3beta-acetoxy-12,19-dioxo-13(18)-oleanene is found in Ficus microcarpa. 3beta-acetoxy-12,19-dioxo-13(18)-oleanene was first documented in 2005 (Chiang, Y. -M., et al.). Based on a literature review very few articles have been published on 3beta-Acetoxyoleana-13(18)-ene-12,19-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100133D          

 84 88  0  0  0  0            999 V2000
    4.1071    6.5500    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    5.5936    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    5.7587    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    4.5304    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    3.5130    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6856    3.9254    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3992    2.8634    0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0037    1.4467   -0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0270    1.5183   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.0725    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7778   -0.3793    0.0933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7580   -1.3674    0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6955   -1.1483    0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7593   -1.6003   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.3885    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5208    0.6449   -0.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4827   -0.2555    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    0.1689    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.7120    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.6235    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -2.1925   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -1.4453   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.7819    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8945   -2.4732   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -2.1478    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -4.3135    0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1484   -4.7406    1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9043   -4.1195    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7168   -4.7299   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -4.4438    1.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4524   -3.5720    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7357   -2.0393    1.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6775   -1.7300    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    2.1308    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0917    2.2224   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.7457    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    6.0533    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    7.3999    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    6.9212   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8305    4.1823   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.8588    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.8055    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    3.2199   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    1.2989   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2817    2.5136   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.0666    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.6312    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.5309   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.2762    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6607    0.4801   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.6748    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -1.3928   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977   -2.9104   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.8728   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.5723    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000   -1.0660    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -2.2925    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -4.7591   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -4.7467    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -4.4668    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -5.8359    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -4.5518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -4.3078   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.8145   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -5.5012    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -4.3101    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.8587    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.8425   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.2631    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.0433    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6728    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.8144   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.2340   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.7040   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    2.5460    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.5544    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.8528    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  0  0  0  0
 20 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 34 10  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 28 27  1  0  0  0  0
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 23 21  1  0  0  0  0
  8 10  1  0  0  0  0
 21 22  2  0  0  0  0
 17 18  2  0  0  0  0
 15 16  1  0  0  0  0
  5  4  1  0  0  0  0
 13 32  1  0  0  0  0
 34 35  1  6  0  0  0
 19 17  1  0  0  0  0
  8  9  1  6  0  0  0
 17 16  1  0  0  0  0
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  6  5  1  0  0  0  0
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 23 25  1  0  0  0  0
  5 34  1  0  0  0  0
 34 36  1  0  0  0  0
  8 15  1  0  0  0  0
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 19 20  2  0  0  0  0
  4  2  1  0  0  0  0
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 31 30  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    4.1071    6.5500    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    5.5936    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    5.7587    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    4.5304    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    3.5130    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6856    3.9254    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.8634    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.4467   -0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0270    1.5183   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.0725    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7778   -0.3793    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.3674    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.1483    0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7593   -1.6003   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.3885    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5208    0.6449   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.2555    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    0.1689    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.7120    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4050   -2.1925   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -1.4453   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.7819    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.8436   -2.1478    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1484   -4.7406    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -4.1195    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5348    2.1308    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6607    0.4801   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.6748    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -1.3928   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977   -2.9104   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.8728   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.5723    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000   -1.0660    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -2.2925    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -4.7591   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -4.7467    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -4.4668    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -5.8359    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -4.5518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -4.3078   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.8145   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -5.5012    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -4.3101    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.8587    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.8425   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.2631    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.0433    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6728    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.8144   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.2340   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.7040   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    2.5460    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.5544    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.8528    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  0
 20 28  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 15 13  1  0
 34 10  1  0
  8  7  1  0
 20 21  1  0
 28 27  1  0
 27 26  1  0
 26 23  1  0
 23 21  1  0
  8 10  1  0
 21 22  2  0
 17 18  2  0
 15 16  1  0
  5  4  1  0
 13 32  1  0
 34 35  1  6
 19 17  1  0
  8  9  1  6
 17 16  1  0
 13 14  1  6
 19 32  1  0
 28 29  1  6
  6  5  1  0
 23 24  1  6
  6  7  1  0
 23 25  1  0
  5 34  1  0
 34 36  1  0
  8 15  1  0
 32 33  1  1
 19 20  2  0
  4  2  1  0
 32 31  1  0
  2  1  1  0
 31 30  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
 10 48  1  1
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 15 56  1  1
 16 57  1  0
 16 58  1  0
 31 74  1  0
 31 75  1  0
 30 72  1  0
 30 73  1  0
 27 67  1  0
 27 68  1  0
 26 65  1  0
 26 66  1  0
 35 79  1  0
 35 80  1  0
 35 81  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 24 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END


  Mrv1652306202100133D          

 84 88  0  0  0  0            999 V2000
    4.1071    6.5500    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    5.5936    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    5.7587    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    4.5304    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    3.5130    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6856    3.9254    0.1338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3992    2.8634    0.3064 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0037    1.4467   -0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0270    1.5183   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.0725    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7778   -0.3793    0.0933 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7580   -1.3674    0.6658 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6955   -1.1483    0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7593   -1.6003   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    0.3885    0.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5208    0.6449   -0.1583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4827   -0.2555    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    0.1689    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.7120    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.6235    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -2.1925   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -1.4453   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.7819    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8945   -2.4732   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -2.1478    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4811   -4.3135    0.4529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1484   -4.7406    1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9043   -4.1195    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7168   -4.7299   -1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -4.4438    1.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4524   -3.5720    0.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7357   -2.0393    1.0456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6775   -1.7300    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    2.1308    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0917    2.2224   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.7457    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    6.0533    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    7.3999    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    6.9212   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    3.4374    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    4.1823   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.8588    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.8055    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    3.2199   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    1.2989   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.8390   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    2.5136   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.0666    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.6312    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.5309   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.2762    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.3869    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.6050   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.9758   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.6038   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.5811    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.4801   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.6748    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -1.3928   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977   -2.9104   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.8728   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.5723    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000   -1.0660    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -2.2925    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -4.7591   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -4.7467    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -4.4668    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -5.8359    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -4.5518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -4.3078   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.8145   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -5.5012    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -4.3101    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.8587    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.8425   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.2631    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.0433    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6728    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.8144   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.2340   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.7040   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    2.5460    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.5544    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.8528    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  0  0  0  0
 20 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 15 13  1  0  0  0  0
 34 10  1  0  0  0  0
  8  7  1  0  0  0  0
 20 21  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 23  1  0  0  0  0
 23 21  1  0  0  0  0
  8 10  1  0  0  0  0
 21 22  2  0  0  0  0
 17 18  2  0  0  0  0
 15 16  1  0  0  0  0
  5  4  1  0  0  0  0
 13 32  1  0  0  0  0
 34 35  1  6  0  0  0
 19 17  1  0  0  0  0
  8  9  1  6  0  0  0
 17 16  1  0  0  0  0
 13 14  1  6  0  0  0
 19 32  1  0  0  0  0
 28 29  1  6  0  0  0
  6  5  1  0  0  0  0
 23 24  1  6  0  0  0
  6  7  1  0  0  0  0
 23 25  1  0  0  0  0
  5 34  1  0  0  0  0
 34 36  1  0  0  0  0
  8 15  1  0  0  0  0
 32 33  1  1  0  0  0
 19 20  2  0  0  0  0
  4  2  1  0  0  0  0
 32 31  1  0  0  0  0
  2  1  1  0  0  0  0
 31 30  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
 10 48  1  1  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 15 56  1  1  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  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
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  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
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  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
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  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>
NP0031019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C(=O)C2=C4C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3/t21-,22+,23-,29+,30-,31+,32+/m0/s1

> <INCHI_KEY>
UBRSSGIFIWILOJ-HVURVZKQSA-N

> <FORMULA>
C32H48O4

> <MOLECULAR_WEIGHT>
496.732

> <EXACT_MASS>
496.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
58.563773343081444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
5.83

> <JCHEM_LOGP>
6.977976061333333

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.91419026439298

> <JCHEM_PKA_STRONGEST_BASIC>
-6.680432910094007

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
142.2304

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
    4.1071    6.5500    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    5.5936    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    5.7587    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    4.5304    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    3.5130    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6856    3.9254    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.8634    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.4467   -0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6775   -1.7300    2.5726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    2.1308    0.2581 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0917    2.2224   -1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423    1.7457    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804    6.0533    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361    7.3999    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    6.9212   -0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    3.4374    1.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8305    4.1823   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    4.8588    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.8055    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    3.2199   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    1.2989   -2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    0.8390   -2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    2.5136   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    1.0666    1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -0.6312    0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.5309   -0.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066   -1.2762    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.3869    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -2.6050   -1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -0.9758   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -1.6038   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.5811    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.4801   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223    1.6748    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0556   -1.3928   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977   -2.9104   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.8728   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.5723    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000   -1.0660    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -2.2925    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -4.7591   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -4.7467    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -4.4668    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -5.8359    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -4.5518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -4.3078   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.8145   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -5.5012    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -4.3101    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.8587    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1522   -3.8425   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4658   -2.2631    3.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.0433    3.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8204   -0.6728    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.8144   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.2340   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.7040   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    2.5460    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.5544    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.8528    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  0
 20 28  1  0
 10 11  1  0
 11 12  1  0
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 15 13  1  0
 34 10  1  0
  8  7  1  0
 20 21  1  0
 28 27  1  0
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 26 23  1  0
 23 21  1  0
  8 10  1  0
 21 22  2  0
 17 18  2  0
 15 16  1  0
  5  4  1  0
 13 32  1  0
 34 35  1  6
 19 17  1  0
  8  9  1  6
 17 16  1  0
 13 14  1  6
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  6  5  1  0
 23 24  1  6
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 23 25  1  0
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 34 36  1  0
  8 15  1  0
 32 33  1  1
 19 20  2  0
  4  2  1  0
 32 31  1  0
  2  1  1  0
 31 30  1  0
  2  3  2  0
  6 41  1  0
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 33 76  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.107   6.550   0.890  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.040   5.594   1.327  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.324   5.759   2.303  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.999   4.530   0.479  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.015   3.513   0.766  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.686   3.925   0.134  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.399   2.863   0.306  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.004   1.447  -0.216  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.027   1.518  -1.761  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.383   1.073   0.430  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.778  -0.379   0.093  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.758  -1.367   0.666  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.696  -1.148   0.174  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.759  -1.600  -1.318  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.073   0.389   0.314  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.521   0.645  -0.158  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.483  -0.256   0.578  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.470   0.169   1.172  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.154  -1.712   0.596  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.086  -2.624   0.263  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.405  -2.192  -0.300  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.428  -1.445  -1.276  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.655  -2.782   0.357  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.894  -2.473  -0.497  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.844  -2.148   1.744  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.481  -4.314   0.453  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.148  -4.741   1.081  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.904  -4.120   0.393  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.717  -4.730  -1.014  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.662  -4.444   1.263  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.452  -3.572   0.903  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.736  -2.039   1.046  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.678  -1.730   2.573  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.535   2.131   0.258  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.092   2.222  -1.177  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.742   1.746   1.159  0.00  0.00           C+0
HETATM   37  H   UNK     0       5.080   6.053   0.908  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.136   7.400   1.577  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.883   6.921  -0.114  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.873   3.437   1.853  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.831   4.182  -0.921  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.338   4.859   0.595  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.648   2.805   1.375  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.303   3.220  -0.202  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.946   1.299  -2.206  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.756   0.839  -2.205  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.282   2.514  -2.133  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.197   1.067   1.518  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.744  -0.631   0.541  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.897  -0.531  -0.983  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.807  -1.276   1.756  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.090  -2.387   0.434  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.351  -2.605  -1.459  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.164  -0.976  -1.978  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.778  -1.604  -1.714  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.089   0.581   1.394  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.661   0.480  -1.230  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.822   1.675   0.055  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.056  -1.393  -0.590  0.00  0.00           H+0
HETATM   60  H   UNK     0      -8.798  -2.910  -0.057  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.788  -2.873  -1.512  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.714  -2.572   2.256  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.000  -1.066   1.660  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.973  -2.293   2.391  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.556  -4.759  -0.547  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.303  -4.747   1.037  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.164  -4.467   2.144  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.080  -5.836   1.056  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.581  -4.552  -1.664  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.847  -4.308  -1.529  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.572  -5.814  -0.954  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.389  -5.501   1.151  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.893  -4.310   2.327  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.607  -3.859   1.541  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.152  -3.842  -0.110  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.466  -2.263   3.118  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.728  -2.043   3.017  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.820  -0.673   2.809  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.015   2.814  -1.206  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.341   1.234  -1.576  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.402   2.704  -1.871  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.491   2.546   1.192  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.423   1.554   2.190  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.259   0.853   0.793  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    4    6   34   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    7   10    9   15                                             
CONECT    9    8   45   46   47                                             
CONECT   10   11   34    8   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   12   15   32   14                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16    8   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   17   32   20                                                  
CONECT   20   28   21   19                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   26   21   24   25                                             
CONECT   24   23   59   60   61                                             
CONECT   25   23   62   63   64                                             
CONECT   26   27   23   65   66                                             
CONECT   27   28   26   67   68                                             
CONECT   28   30   20   27   29                                             
CONECT   29   28   69   70   71                                             
CONECT   30   28   31   72   73                                             
CONECT   31   32   30   74   75                                             
CONECT   32   13   19   33   31                                             
CONECT   33   32   76   77   78                                             
CONECT   34   10   35    5   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   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
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
    4.1071    6.5500    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    5.5936    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    5.7587    2.3030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    4.5304    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    3.5130    0.7655 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6856    3.9254    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    2.8634    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    1.4467   -0.2155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0270    1.5183   -1.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.0725    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7778   -0.3793    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.3674    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.1483    0.1735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7593   -1.6003   -1.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5208    0.6449   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.2555    0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    0.1689    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -1.7120    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -2.6235    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -2.1925   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4279   -1.4453   -1.2763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -2.7819    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8945   -2.4732   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8436   -2.1478    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1484   -4.7406    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9043   -4.1195    0.3928 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6615   -4.4438    1.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8066   -1.2762    1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.3869    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7784   -1.6038   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888    0.5811    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    0.4801   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0556   -1.3928   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7977   -2.9104   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -2.8728   -1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7142   -2.5723    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0000   -1.0660    1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -2.2925    2.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5561   -4.7591   -0.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -4.7467    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644   -4.4668    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796   -5.8359    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5807   -4.5518   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -4.3078   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5719   -5.8145   -0.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -5.5012    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8929   -4.3101    2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -3.8587    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0146    2.8144   -1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3407    1.2340   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.7040   -1.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907    2.5460    1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4234    1.5544    2.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    0.8528    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 28  1  0
 20 28  1  0
 10 11  1  0
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 15 13  1  0
 34 10  1  0
  8  7  1  0
 20 21  1  0
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  5  4  1  0
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 33 78  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
M  END

View in JSmol

Synonyms

Value	Source
3b-Acetoxyoleana-13(18)-ene-12,19-dione	Generator
3Β-acetoxyoleana-13(18)-ene-12,19-dione	Generator

Chemical Formula

C₃₂H₄₈O₄

Average Mass

496.7320 Da

Monoisotopic Mass

496.35526 Da

IUPAC Name

(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-yl acetate

Traditional Name

(3S,4aR,6aR,6bS,8aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-12,13-dioxo-1,2,3,4a,5,6,7,8,9,10,14,14a-dodecahydropicen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C(=O)C2=C4C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O4/c1-19(33)36-23-11-12-30(7)21(28(23,4)5)10-13-31(8)22(30)18-20(34)24-25-26(35)27(2,3)14-15-29(25,6)16-17-32(24,31)9/h21-23H,10-18H2,1-9H3/t21-,22+,23-,29+,30-,31+,32+/m0/s1

InChI Key

UBRSSGIFIWILOJ-HVURVZKQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Ficus microcarpa	JEOL database	Chiang, Y. -M., et al, Phytochemistry 66, 495 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.83	ALOGPS
logP	6.98	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	19.91	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.23 m³·mol⁻¹	ChemAxon
Polarizability	58.56 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

9481502

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11306526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chiang, Y. -M., et al. (2005). Chiang, Y. -M., et al, Phytochemistry 66, 495 (2005) . Phytochem..

Showing NP-Card for 3beta-acetoxy-12,19-dioxo-13(18)-oleanene (NP0031019)

MOL for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

3D MOL for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

3D SDF for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

3D-SDF for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

PDB for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

3D PDB for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

SMILES for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

INCHI for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

Structure for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)

3D Structure for NP0031019 (3beta-acetoxy-12,19-dioxo-13(18)-oleanene)