NP-MRD: Showing NP-Card for Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid (NP0003183)

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Record Information

Version

2.0

Created at

2020-12-09 00:31:36 UTC

Updated at

2021-07-15 16:45:44 UTC

NP-MRD ID

NP0003183

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid

Provided By

NPAtlas

Description

3-[(1R,4aR,4bS,6aR,10aS)-2-(1,2-dihydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone. Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid is found in Unknown-fungus imperfecti. Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid was first documented in 1999 (PMID: 10695676). Based on a literature review very few articles have been published on 3-[(1R,4aR,4bS,6aR,10aS)-2-(1,2-dihydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117073D          

 83 86  0  0  0  0            999 V2000
    5.7567    1.7625   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.8169   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4503   -0.2625   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    1.4991    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8585    0.6204    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.1565    2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.3239    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6782    1.3125    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -1.0403    1.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0317   -1.7349    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471   -0.9646    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0894   -1.5092   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    0.3814   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.4093   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.2346   -0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1568    0.2427    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6491    0.2668    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1323    0.5514    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.4444   -0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0919    2.0490   -1.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9602    3.3097   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    3.5909   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    4.1216   -2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.0709    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5967   -1.3427   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1041   -0.7940   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -2.7579   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -1.2858    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3342   -2.0930    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.8553   -0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1287   -2.1994   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4078   -1.0482    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3233   -1.5593    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.6963    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9870    0.2100   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9034    2.3839   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    1.1020   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    2.3180   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -1.1821   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.0945   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -0.5906    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.5299    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.5740    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4084    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.3355    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.0229    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.6759    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -1.0977    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.5607    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.3768    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.9948   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.3347   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.5602   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    2.4006   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2197   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.9046   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.7487    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.3636    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.0891    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.2481    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    2.3003    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4676   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.5111   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    2.4136   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    4.6463   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.6860    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1393   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -0.7425   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -1.4577   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -3.1929    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.2805    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -1.7104    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -2.9880    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.3471   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.8003   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.9374    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.8882   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.0111    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.4787    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.8008    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8420   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.6234   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35  2  1  0  0  0  0
 34  7  1  0  0  0  0
 32 11  1  0  0  0  0
 32 16  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
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 16 57  1  1  0  0  0
 18 58  1  0  0  0  0
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 19 61  1  0  0  0  0
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 23 65  1  0  0  0  0
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 26 67  1  0  0  0  0
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 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  1  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    5.7567    1.7625   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.8169   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4503   -0.2625   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    1.4991    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    0.6204    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.1565    2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.3239    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6782    1.3125    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -1.0403    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.7349    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.9646    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0894   -1.5092   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    0.3814   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.4093   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.2346   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568    0.2427    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6491    0.2668    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1323    0.5514    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.4444   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    2.0490   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9602    3.3097   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    3.5909   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    4.1216   -2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.0709    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5967   -1.3427   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1041   -0.7940   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -2.7579   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -1.2858    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3342   -2.0930    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.8553   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -2.1994   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.0482    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3233   -1.5593    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.6963    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9870    0.2100   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    2.3839   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    1.1020   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    2.3180   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -1.1821   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.0945   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -0.5906    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.5299    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.5740    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4084    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.3355    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.0229    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.6759    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -1.0977    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.5607    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.3768    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.9948   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.3347   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.5602   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    2.4006   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2197   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.9046   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.7487    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.3636    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.0891    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.2481    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    2.3003    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4676   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.5111   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    2.4136   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    4.6463   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.6860    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1393   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -0.7425   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -1.4577   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -3.1929    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.2805    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -1.7104    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -2.9880    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.3471   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.8003   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.9374    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.8882   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.0111    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.4787    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.8008    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8420   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.6234   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 13 34  1  0
 34 35  1  0
 35  2  1  0
 34  7  1  0
 32 11  1  0
 32 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 24 66  1  1
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
M  END


  Mrv1652307012117073D          

 83 86  0  0  0  0            999 V2000
    5.7567    1.7625   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.8169   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4503   -0.2625   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    1.4991    0.5838 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8585    0.6204    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.1565    2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.3239    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6782    1.3125    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -1.0403    1.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0317   -1.7349    0.8530 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0471   -0.9646    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0894   -1.5092   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    0.3814   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.4093   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.2346   -0.5954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1568    0.2427    0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6491    0.2668    0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1323    0.5514    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.4444   -0.3930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0919    2.0490   -1.6564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9602    3.3097   -1.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5562    3.5909   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    4.1216   -2.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434   -1.0709    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5967   -1.3427   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1041   -0.7940   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -2.7579   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6761   -1.2858    0.6610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3342   -2.0930    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.8553   -0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1287   -2.1994   -0.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4078   -1.0482    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3233   -1.5593    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.6963    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9870    0.2100   -0.9954 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9034    2.3839   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    1.1020   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    2.3180   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -1.1821   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.0945   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -0.5906    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.5299    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.5740    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4084    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.3355    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.0229    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.6759    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -1.0977    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.5607    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.3768    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.9948   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.3347   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.5602   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    2.4006   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2197   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.9046   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.7487    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.3636    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.0891    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.2481    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    2.3003    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4676   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.5111   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    2.4136   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    4.6463   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.6860    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1393   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -0.7425   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -1.4577   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -3.1929    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.2805    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -1.7104    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -2.9880    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.3471   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.8003   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.9374    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.8882   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.0111    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.4787    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.8008    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8420   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.6234   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 13 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35  2  1  0  0  0  0
 34  7  1  0  0  0  0
 32 11  1  0  0  0  0
 32 16  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 14 54  1  0  0  0  0
 15 55  1  0  0  0  0
 15 56  1  0  0  0  0
 16 57  1  1  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  1  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  1  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003183

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])=C1[C@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C(=O)[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-25(2)16-20-19-8-9-21-27(4,12-11-24(33)34)22(30(7,35)18-31)10-13-29(21,6)28(19,5)15-14-26(20,3)23(32)17-25/h8,20-22,31,35H,9-18H2,1-7H3,(H,33,34)/t20-,21-,22-,26+,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
VYVQCQBUBKNGGO-NNKHYHIKSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.565819800605745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2S,4aR,4bS,6aR,10aS,12aS)-2-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a,4b,6a,9,9-hexamethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.814603301000002

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.860612576310249

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.684009034102709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.071956402669871

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
137.98129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2S,4aR,4bS,6aR,10aS,12aS)-2-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a,4b,6a,9,9-hexamethyl-7-oxo-2,3,4,5,6,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
    5.7567    1.7625   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.8169   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4503   -0.2625   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    1.4991    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    0.6204    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.1565    2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.3239    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6782    1.3125    2.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -1.0403    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.7349    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.9646    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1323    0.5514    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    1.4444   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919    2.0490   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2434   -1.0709    0.0032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5967   -1.3427   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1041   -0.7940   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330   -2.7579   -0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3342   -2.0930    1.7132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3330   -1.8553   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1287   -2.1994   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4078   -1.0482    0.4792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3233   -1.5593    1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.6963    0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9870    0.2100   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    2.3839   -2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0919    1.1020   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6270    2.3180   -1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0457   -1.1821   -1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3751    0.0945   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -0.5906    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.5299    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5608    1.5740    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    1.4084    3.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    2.3355    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    1.0229    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.6759    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840   -1.0977    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -2.5607    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.3768    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -0.9948   -1.9832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591   -1.3347   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.5602   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461    2.4006   -0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2197   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    0.9046   -1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8765    0.7487    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.3636    2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.0891    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.2481    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    2.3003    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4676   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.5111   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    2.4136   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9382    4.6463   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.6860    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1393   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397   -0.7425   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9030   -1.4577   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -3.1929    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.2805    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -1.7104    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742   -2.9880    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087   -1.3471   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565   -2.8003   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.9374    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.8882   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -2.6643    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3618   -1.0111    2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167   -1.4787    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.8008    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1419   -0.8420   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.6234   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 17 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  6
 25 28  1  0
 28 29  1  0
 24 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  1
 13 34  1  0
 34 35  1  0
 35  2  1  0
 34  7  1  0
 32 11  1  0
 32 16  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 12 51  1  0
 12 52  1  0
 12 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  1
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 23 65  1  0
 24 66  1  1
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.757   1.763  -1.879  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.353   0.817  -0.738  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.450  -0.263  -0.740  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.467   1.499   0.584  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.859   0.620   1.613  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.483   0.157   2.545  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.417   0.324   1.452  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.678   1.313   2.348  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.003  -1.040   1.731  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.032  -1.735   0.853  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.047  -0.965   0.077  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.089  -1.509  -1.374  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.629   0.381  -0.102  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.854   1.409  -0.415  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.622   1.235  -0.595  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.157   0.243   0.404  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.649   0.267   0.289  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.132   0.551   1.767  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.175   1.444  -0.393  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.092   2.049  -1.656  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.960   3.310  -1.606  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.556   3.591  -0.557  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.080   4.122  -2.708  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.243  -1.071   0.003  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.597  -1.343  -0.421  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.104  -0.794  -1.717  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.633  -2.758  -0.684  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.676  -1.286   0.661  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.334  -2.093   1.713  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.333  -1.855  -0.975  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.129  -2.199  -0.185  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.408  -1.048   0.479  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.323  -1.559   1.920  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.055   0.696   0.035  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.987   0.210  -0.995  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.903   2.384  -2.195  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.092   1.102  -2.708  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.627   2.318  -1.530  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.046  -1.182  -1.249  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.375   0.095  -1.191  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.686  -0.591   0.293  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.087   2.530   0.605  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.561   1.574   0.830  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.147   1.408   3.344  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.724   2.336   1.870  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.621   1.023   2.508  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.947  -1.676   1.750  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.684  -1.098   2.815  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.669  -2.561   1.495  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.660  -2.377   0.139  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.865  -0.995  -1.983  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.159  -1.335  -1.911  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.449  -2.560  -1.364  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.246   2.401  -0.557  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.034   2.220  -0.325  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.667   0.905  -1.619  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.877   0.749   1.403  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.355  -0.364   2.293  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.108   1.089   1.754  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.435   1.248   2.241  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.906   2.300   0.371  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.308   1.468  -0.149  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.681   1.511  -2.478  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.248   2.414  -2.213  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.938   4.646  -2.831  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.113  -1.686   0.929  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.658   0.139  -1.518  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.340  -0.743  -2.503  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.903  -1.458  -2.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.386  -3.193   0.158  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.915  -0.281   0.983  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.629  -1.710   0.227  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.774  -2.988   1.653  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.209  -1.347  -1.922  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.857  -2.800  -1.210  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.568  -2.937   0.570  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.429  -2.888  -0.717  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.250  -2.664   1.926  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.362  -1.011   2.541  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.317  -1.479   2.457  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.264   1.801   0.014  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.142  -0.842  -1.128  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.631   0.623  -1.984  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4   35                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2    5   42   43                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   34                                             
CONECT    8    7   44   45   46                                             
CONECT    9    7   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   13   32                                             
CONECT   12   11   51   52   53                                             
CONECT   13   11   14   34                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   32   57                                             
CONECT   17   16   18   19   24                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   20   61   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   65                                                       
CONECT   24   17   25   30   66                                             
CONECT   25   24   26   27   28                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   70                                                       
CONECT   28   25   29   71   72                                             
CONECT   29   28   73                                                       
CONECT   30   24   31   74   75                                             
CONECT   31   30   32   76   77                                             
CONECT   32   31   33   11   16                                             
CONECT   33   32   78   79   80                                             
CONECT   34   13   35    7   81                                             
CONECT   35   34    2   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
    5.7567    1.7625   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528    0.8169   -0.7382 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4503   -0.2625   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    1.4991    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    0.6204    1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4830    0.1565    2.5449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4168    0.3239    1.4524 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0027   -1.0403    1.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -1.7349    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471   -0.9646    0.0771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0894   -1.5092   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    0.3814   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.4093   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1076    1.0891    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    1.2481    2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9059    2.3003    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3078    1.4676   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6806    1.5111   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9382    4.6463   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.6860    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    0.1393   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9030   -1.4577   -2.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855   -3.1929    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9153   -0.2805    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6289   -1.7104    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1419   -0.8420   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.6234   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
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 35 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(1R,4AR,4BS,6ar,10as)-2-(1,2-dihydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoate	Generator
Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylate	Generator

Chemical Formula

Not Available

Average Mass

Not Available

Monoisotopic Mass

Not Available

IUPAC Name

3-[(1R,2S,4aR,4bS,6aR,10aS,12aS)-2-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a,4b,6a,9,9-hexamethyl-7-oxo-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid

Traditional Name

3-[(1R,2S,4aR,4bS,6aR,10aS,12aS)-2-[(2R)-1,2-dihydroxypropan-2-yl]-1,4a,4b,6a,9,9-hexamethyl-7-oxo-2,3,4,5,6,8,10,10a,12,12a-decahydrochrysen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)(CO)C1CC[C@]2(C)C(CC=C3[C@@H]4CC(C)(C)CC(=O)[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-25(2)16-20-19-8-9-21-27(4,12-11-24(33)34)22(30(7,35)18-31)10-13-29(21,6)28(19,5)15-14-26(20,3)23(32)17-25/h8,20-22,31,35H,9-18H2,1-7H3,(H,33,34)/t20-,21?,22?,26+,27+,28+,29+,30?/m0/s1

InChI Key

VYVQCQBUBKNGGO-NNKHYHIKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown-fungus imperfecti	NPAtlas	10695676

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 17-hydroxysteroids. These are steroids carrying a hydroxyl group at the 17-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

17-hydroxysteroids

Alternative Parents

Substituents

Diterpenoid
Steroid acid
17-hydroxysteroid
Carbocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Tertiary alcohol
1,2-diol
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.15	ALOGPS
logP	4.81	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	137.98 m³·mol⁻¹	ChemAxon
Polarizability	56.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011154

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8181314

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10005734

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maul C, Sattler I, Zerlin M, Hinze C, Koch C, Maier A, Grabley S, Thiericke R: Biomolecular-chemical screening: a novel screening approach for the discovery of biologically active secondary metabolites. III. New DNA-binding metabolites. J Antibiot (Tokyo). 1999 Dec;52(12):1124-34. doi: 10.7164/antibiotics.52.1124. [PubMed:10695676 ]

Showing NP-Card for Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid (NP0003183)

MOL for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

3D MOL for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

3D SDF for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

3D-SDF for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

PDB for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

3D PDB for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

SMILES for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

INCHI for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

Structure for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)

3D Structure for NP0003183 (Seco-4,23-hydroxyoleane-12-en-22-one-3-carboxylic acid)