NP-MRD: Showing NP-Card for 7beta,29-dihydroxy-3-oxo-D:A-friedooleanane (NP0041753)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 23:35:32 UTC

Updated at

2021-06-30 00:16:27 UTC

NP-MRD ID

NP0041753

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7beta,29-dihydroxy-3-oxo-D:A-friedooleanane

Provided By

JEOL Database JEOL Logo

Description

7Beta,29-Dihydroxyfriedelane-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7beta,29-dihydroxy-3-oxo-D:A-friedooleanane is found in C. vulcanicola and M. jelskii. 7beta,29-dihydroxy-3-oxo-D:A-friedooleanane was first documented in 2012 (Ardiles, A. E., et al.). Based on a literature review very few articles have been published on 7beta,29-Dihydroxyfriedelane-3-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101353D          

 83 87  0  0  0  0            999 V2000
    3.2131   -6.3256    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -4.8215    1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8806   -4.5395    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -5.4279    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.1010    2.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7547   -2.1864    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2594   -2.4063    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6103   -1.2838   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3577   -1.1751   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.1024    0.6981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8798    1.2291    0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3596    0.8891    0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.6937    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    2.0818   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    3.4841    0.2567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4441    4.0509    1.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3504    5.5998    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.6578    2.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0483    3.9611    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.6445    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9654    2.1741    0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0035    1.7566   -0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949    2.5858   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2697   -1.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3579   -0.7997   -0.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1474   -0.4381   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.2236   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.6095   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7807   -3.0432   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1343   -3.2233   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.1011    0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904   -3.9031    0.4968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7723   -4.3414   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -6.7276    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -6.5615    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -6.8726    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -4.5425    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -3.0070    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -2.8301    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.1564    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -2.3583    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.2894    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.4679   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.7749   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.1485   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.4450    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0022    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5140   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    2.1086    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.5386    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1790    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.5853    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.2446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.1876   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    3.5739    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    5.9732    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    6.0670    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    5.9524    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    4.2131    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.5999    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    3.7247    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    4.2663   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    3.8532    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    1.9926    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.5475    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.6546   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.4683   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.2591   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.1498   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.0046   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -1.0219    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.7178   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.5277   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.1183   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.1377   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.7016    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.2503   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -4.1209   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -4.1052    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -5.0877   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -4.3236   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -5.3634   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -3.7250   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 12 14  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  6  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
 14 22  1  0  0  0  0
 11 10  1  0  0  0  0
 31 29  1  0  0  0  0
  7  6  1  0  0  0  0
 29 28  1  0  0  0  0
  6  5  1  0  0  0  0
  8 28  1  0  0  0  0
 14 15  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 16  1  0  0  0  0
 16 15  1  0  0  0  0
 32  2  1  0  0  0  0
 16 17  1  1  0  0  0
  3  4  2  0  0  0  0
  7 42  1  1  0  0  0
  2  3  1  0  0  0  0
 28 76  1  1  0  0  0
  7 32  1  0  0  0  0
 32 33  1  6  0  0  0
 26 27  1  6  0  0  0
 29 30  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  1  6  0  0  0
 12 26  1  0  0  0  0
 12 13  1  1  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
 32 31  1  0  0  0  0
 14 53  1  6  0  0  0
  8 10  1  0  0  0  0
 18 19  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 29 77  1  6  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  2 37  1  1  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 30 78  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  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
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.2131   -6.3256    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -4.8215    1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8806   -4.5395    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -5.4279    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.1010    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -2.1864    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -2.4063    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6103   -1.2838   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3577   -1.1751   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.1024    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.2291    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.8891    0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.6937    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    2.0818   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    3.4841    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.0509    1.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3504    5.5998    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.6578    2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    3.9611    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.6445    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    2.1741    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.7566   -0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949    2.5858   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2697   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.7997   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.4381   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.2236   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.6095   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7807   -3.0432   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1343   -3.2233   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.1011    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -3.9031    0.4968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7723   -4.3414   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -6.7276    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -6.5615    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -6.8726    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -4.5425    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -3.0070    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -2.8301    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.1564    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -2.3583    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.2894    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.4679   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.7749   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.1485   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.4450    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0022    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5140   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    2.1086    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.5386    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1790    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.5853    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.2446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.1876   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    3.5739    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    5.9732    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    6.0670    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    5.9524    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    4.2131    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.5999    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    3.7247    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    4.2663   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    3.8532    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    1.9926    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.5475    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.6546   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.4683   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.2591   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.1498   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.0046   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -1.0219    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.7178   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.5277   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.1183   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.1377   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.7016    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.2503   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -4.1209   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -4.1052    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -5.0877   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -4.3236   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -5.3634   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -3.7250   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 12 14  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  6
 12 11  1  0
  2  1  1  0
 14 22  1  0
 11 10  1  0
 31 29  1  0
  7  6  1  0
 29 28  1  0
  6  5  1  0
  8 28  1  0
 14 15  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 15  1  0
 32  2  1  0
 16 17  1  1
  3  4  2  0
  7 42  1  1
  2  3  1  0
 28 76  1  1
  7 32  1  0
 32 33  1  6
 26 27  1  6
 29 30  1  0
  5  3  1  0
  8  9  1  6
 12 26  1  0
 12 13  1  1
  7  8  1  0
 16 18  1  0
 32 31  1  0
 14 53  1  6
  8 10  1  0
 18 19  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 31 79  1  0
 31 80  1  0
 29 77  1  6
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  2 37  1  1
 27 73  1  0
 27 74  1  0
 27 75  1  0
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 64  1  0
 21 65  1  0
 20 62  1  0
 20 63  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 30 78  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
M  END


  Mrv1652306212101353D          

 83 87  0  0  0  0            999 V2000
    3.2131   -6.3256    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -4.8215    1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8806   -4.5395    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -5.4279    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.1010    2.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7547   -2.1864    1.2613 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2594   -2.4063    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6103   -1.2838   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3577   -1.1751   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.1024    0.6981 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8798    1.2291    0.1642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3596    0.8891    0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.6937    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    2.0818   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    3.4841    0.2567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4441    4.0509    1.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3504    5.5998    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.6578    2.6881 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0483    3.9611    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.6445    0.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9654    2.1741    0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0035    1.7566   -0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949    2.5858   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2697   -1.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3579   -0.7997   -0.5687 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1474   -0.4381   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.2236   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.6095   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7807   -3.0432   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1343   -3.2233   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.1011    0.2529 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9904   -3.9031    0.4968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7723   -4.3414   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -6.7276    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -6.5615    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -6.8726    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -4.5425    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -3.0070    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -2.8301    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.1564    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -2.3583    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.2894    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.4679   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.7749   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.1485   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.4450    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0022    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5140   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    2.1086    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.5386    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1790    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.5853    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.2446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.1876   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    3.5739    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    5.9732    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    6.0670    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    5.9524    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    4.2131    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.5999    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    3.7247    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    4.2663   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    3.8532    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    1.9926    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.5475    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.6546   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.4683   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.2591   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.1498   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.0046   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -1.0219    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.7178   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.5277   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.1183   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.1377   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.7016    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.2503   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -4.1209   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -4.1052    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -5.0877   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -4.3236   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -5.3634   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -3.7250   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0  0  0  0
 12 14  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 23  1  6  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
 14 22  1  0  0  0  0
 11 10  1  0  0  0  0
 31 29  1  0  0  0  0
  7  6  1  0  0  0  0
 29 28  1  0  0  0  0
  6  5  1  0  0  0  0
  8 28  1  0  0  0  0
 14 15  1  0  0  0  0
 22 21  1  0  0  0  0
 21 20  1  0  0  0  0
 20 16  1  0  0  0  0
 16 15  1  0  0  0  0
 32  2  1  0  0  0  0
 16 17  1  1  0  0  0
  3  4  2  0  0  0  0
  7 42  1  1  0  0  0
  2  3  1  0  0  0  0
 28 76  1  1  0  0  0
  7 32  1  0  0  0  0
 32 33  1  6  0  0  0
 26 27  1  6  0  0  0
 29 30  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  1  6  0  0  0
 12 26  1  0  0  0  0
 12 13  1  1  0  0  0
  7  8  1  0  0  0  0
 16 18  1  0  0  0  0
 32 31  1  0  0  0  0
 14 53  1  6  0  0  0
  8 10  1  0  0  0  0
 18 19  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 29 77  1  6  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  2 37  1  1  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 25 71  1  0  0  0  0
 25 72  1  0  0  0  0
 24 69  1  0  0  0  0
 24 70  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 30 78  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  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
M  END
> <DATABASE_ID>
NP0041753

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(4)13-15-29(6)23-17-25(2,18-31)10-11-26(23,3)12-14-30(29,7)24(27)21(33)16-28(19,22)5/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21-,22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1

> <INCHI_KEY>
PZSJICZDOBQORJ-ZLCCLIGCSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.193560763664564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,4aS,6S,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-6-hydroxy-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.526744885666665

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.219760304752214

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07682192906359009

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
133.57630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,4aS,6S,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-6-hydroxy-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-tetradecahydro-1H-picen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    3.2131   -6.3256    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -4.8215    1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8806   -4.5395    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -5.4279    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.1010    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -2.1864    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -2.4063    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6103   -1.2838   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3577   -1.1751   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.1024    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.2291    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.8891    0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.6937    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    2.0818   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    3.4841    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.0509    1.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3504    5.5998    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.6578    2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    3.9611    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.6445    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    2.1741    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.7566   -0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949    2.5858   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2697   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.7997   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.4381   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.2236   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.6095   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7807   -3.0432   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1343   -3.2233   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.1011    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -3.9031    0.4968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7723   -4.3414   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -6.7276    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -6.5615    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -6.8726    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -4.5425    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -3.0070    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -2.8301    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.1564    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -2.3583    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.2894    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.4679   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.7749   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.1485   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.4450    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0022    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5140   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    2.1086    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.5386    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1790    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.5853    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.2446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.1876   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    3.5739    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    5.9732    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    6.0670    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    5.9524    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    4.2131    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.5999    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    3.7247    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    4.2663   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    3.8532    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    1.9926    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.5475    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.6546   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.4683   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.2591   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.1498   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.0046   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -1.0219    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.7178   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.5277   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.1183   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.1377   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.7016    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.2503   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -4.1209   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -4.1052    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -5.0877   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -4.3236   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -5.3634   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -3.7250   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 12 14  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  6
 12 11  1  0
  2  1  1  0
 14 22  1  0
 11 10  1  0
 31 29  1  0
  7  6  1  0
 29 28  1  0
  6  5  1  0
  8 28  1  0
 14 15  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 15  1  0
 32  2  1  0
 16 17  1  1
  3  4  2  0
  7 42  1  1
  2  3  1  0
 28 76  1  1
  7 32  1  0
 32 33  1  6
 26 27  1  6
 29 30  1  0
  5  3  1  0
  8  9  1  6
 12 26  1  0
 12 13  1  1
  7  8  1  0
 16 18  1  0
 32 31  1  0
 14 53  1  6
  8 10  1  0
 18 19  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 31 79  1  0
 31 80  1  0
 29 77  1  6
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  2 37  1  1
 27 73  1  0
 27 74  1  0
 27 75  1  0
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 64  1  0
 21 65  1  0
 20 62  1  0
 20 63  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 30 78  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.213  -6.326   1.499  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.427  -4.822   1.702  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.881  -4.540   2.086  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.720  -5.428   2.226  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.220  -3.101   2.387  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.755  -2.186   1.261  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.259  -2.406   0.924  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.610  -1.284  -0.001  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.358  -1.175  -1.353  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.780   0.102   0.698  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.880   1.229   0.164  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.360   0.889   0.187  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.016   0.694   1.679  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.504   2.082  -0.422  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.340   3.484   0.257  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.444   4.051   1.202  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.350   5.600   1.146  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.261   3.658   2.688  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.048   3.961   3.150  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.857   3.644   0.755  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.965   2.174   0.370  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.003   1.757  -0.770  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.395   2.586  -2.035  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.293   0.270  -1.133  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.358  -0.800  -0.569  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.147  -0.438  -0.680  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.445  -0.224  -2.192  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.062  -1.609  -0.099  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.781  -3.043  -0.622  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.134  -3.223  -1.979  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.469  -4.101   0.253  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.990  -3.903   0.497  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.772  -4.341  -0.765  0.00  0.00           C+0
HETATM   34  H   UNK     0       3.842  -6.728   0.699  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.169  -6.561   1.276  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.476  -6.873   2.412  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.835  -4.543   2.586  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.303  -3.007   2.518  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.742  -2.830   3.334  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.938  -1.156   1.581  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.385  -2.358   0.384  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.738  -2.289   1.889  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.407  -1.468  -1.272  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.918  -1.775  -2.148  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.394  -0.149  -1.730  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.819   0.445   0.604  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.611  -0.002   1.777  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.193   1.514  -0.846  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.086   2.109   0.784  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.337   1.539   2.273  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.443  -0.179   2.146  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.088   0.585   1.836  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.014   2.245  -1.394  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.268   4.188  -0.588  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.635   3.574   0.741  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.536   5.973   0.132  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.091   6.067   1.805  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.359   5.952   1.450  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.967   4.213   3.318  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.461   2.600   2.862  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.081   3.725   4.092  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.184   4.266  -0.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.581   3.853   1.555  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.004   1.993   0.059  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.819   1.548   1.253  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.193   3.655  -1.918  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.459   2.468  -2.269  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.828   2.259  -2.914  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.294   0.150  -2.225  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.320   0.005  -0.848  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.634  -1.022   0.468  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.571  -1.718  -1.128  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.196   0.528  -2.658  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.456   0.118  -2.392  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.278  -1.138  -2.768  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.733  -1.702   0.944  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.292  -3.250  -0.554  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.870  -4.121  -2.244  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.957  -4.105   1.225  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.293  -5.088  -0.194  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.855  -4.324  -0.610  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.509  -5.363  -1.059  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.564  -3.725  -1.636  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1   32    3   37                                             
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5    6    3   38   39                                             
CONECT    6    7    5   40   41                                             
CONECT    7    6   42   32    8                                             
CONECT    8   28    9    7   10                                             
CONECT    9    8   43   44   45                                             
CONECT   10   11    8   46   47                                             
CONECT   11   12   10   48   49                                             
CONECT   12   14   11   26   13                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   22   15   53                                             
CONECT   15   14   16   54   55                                             
CONECT   16   20   15   17   18                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   19   59   60                                             
CONECT   19   18   61                                                       
CONECT   20   21   16   62   63                                             
CONECT   21   22   20   64   65                                             
CONECT   22   24   23   14   21                                             
CONECT   23   22   66   67   68                                             
CONECT   24   25   22   69   70                                             
CONECT   25   26   24   71   72                                             
CONECT   26   28   25   27   12                                             
CONECT   27   26   73   74   75                                             
CONECT   28   26   29    8   76                                             
CONECT   29   31   28   30   77                                             
CONECT   30   29   78                                                       
CONECT   31   29   32   79   80                                             
CONECT   32    2    7   33   31                                             
CONECT   33   32   81   82   83                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  174    0
END

RDKit          3D

83 87  0  0  0  0  0  0  0  0999 V2000
    3.2131   -6.3256    1.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -4.8215    1.7024 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8806   -4.5395    2.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -5.4279    2.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195   -3.1010    2.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -2.1864    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594   -2.4063    0.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6103   -1.2838   -0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3577   -1.1751   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.1024    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.2291    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596    0.8891    0.1865 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0162    0.6937    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5038    2.0818   -0.4221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3403    3.4841    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4441    4.0509    1.2021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3504    5.5998    1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2614    3.6578    2.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483    3.9611    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    3.6445    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654    2.1741    0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.7566   -0.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3949    2.5858   -2.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932    0.2697   -1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.7997   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -0.4381   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.2236   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -1.6095   -0.0988 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7807   -3.0432   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1343   -3.2233   -1.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -4.1011    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9904   -3.9031    0.4968 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7723   -4.3414   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -6.7276    0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -6.5615    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762   -6.8726    2.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350   -4.5425    2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   -3.0070    2.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7416   -2.8301    3.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.1564    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -2.3583    0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.2894    1.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -1.4679   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.7749   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.1485   -1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8191    0.4450    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111   -0.0022    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    1.5140   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864    2.1086    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.5386    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431   -0.1790    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0878    0.5853    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    2.2446   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    4.1876   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353    3.5739    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    5.9732    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0908    6.0670    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    5.9524    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673    4.2131    3.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    2.5999    2.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    3.7247    4.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841    4.2663   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806    3.8532    1.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0036    1.9926    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    1.5475    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1934    3.6546   -1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.4683   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279    2.2591   -2.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    0.1498   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    0.0046   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6337   -1.0219    0.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710   -1.7178   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    0.5277   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.1183   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -1.1377   -2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7325   -1.7016    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -3.2503   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -4.1209   -2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -4.1052    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -5.0877   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -4.3236   -0.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -5.3634   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -3.7250   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 26  1  0
 12 14  1  0
 26 25  1  0
 25 24  1  0
 24 22  1  0
 22 23  1  6
 12 11  1  0
  2  1  1  0
 14 22  1  0
 11 10  1  0
 31 29  1  0
  7  6  1  0
 29 28  1  0
  6  5  1  0
  8 28  1  0
 14 15  1  0
 22 21  1  0
 21 20  1  0
 20 16  1  0
 16 15  1  0
 32  2  1  0
 16 17  1  1
  3  4  2  0
  7 42  1  1
  2  3  1  0
 28 76  1  1
  7 32  1  0
 32 33  1  6
 26 27  1  6
 29 30  1  0
  5  3  1  0
  8  9  1  6
 12 26  1  0
 12 13  1  1
  7  8  1  0
 16 18  1  0
 32 31  1  0
 14 53  1  6
  8 10  1  0
 18 19  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
 31 79  1  0
 31 80  1  0
 29 77  1  6
 11 48  1  0
 11 49  1  0
 10 46  1  0
 10 47  1  0
  6 40  1  0
  6 41  1  0
  5 38  1  0
  5 39  1  0
  2 37  1  1
 27 73  1  0
 27 74  1  0
 27 75  1  0
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 64  1  0
 21 65  1  0
 20 62  1  0
 20 63  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 30 78  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 13 50  1  0
 13 51  1  0
 13 52  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
7b,29-Dihydroxyfriedelane-3-one	Generator
7Β,29-dihydroxyfriedelane-3-one	Generator

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

(4R,4aS,6S,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-6-hydroxy-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one

Traditional Name

(4R,4aS,6S,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-6-hydroxy-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-tetradecahydro-1H-picen-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])[C@@]([H])(O[H])C([H])([H])[C@]5(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@@]5([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50O3/c1-19-20(32)8-9-22-27(4)13-15-29(6)23-17-25(2,18-31)10-11-26(23,3)12-14-30(29,7)24(27)21(33)16-28(19,22)5/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21-,22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1

InChI Key

PZSJICZDOBQORJ-ZLCCLIGCSA-N

Experimental Spectra

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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Celastrus vulcanicola	JEOL database	Ardiles, A. E., et al, Phytochem. 84, 116 (2012)
Maytenus jelskii	JEOL database	Ardiles, A. E., et al, Phytochem. 84, 116 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	4.78	ALOGPS
logP	5.53	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-0.077	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.58 m³·mol⁻¹	ChemAxon
Polarizability	55.19 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71511651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ardiles, A. E., et al. (2012). Ardiles, A. E., et al, Phytochem. 84, 116 (2012). Phytochem..

Showing NP-Card for 7beta,29-dihydroxy-3-oxo-D:A-friedooleanane (NP0041753)

MOL for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

3D MOL for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

3D SDF for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

3D-SDF for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

PDB for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

3D PDB for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

SMILES for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

INCHI for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

Structure for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)

3D Structure for NP0041753 (7beta,29-dihydroxy-3-oxo-D:A-friedooleanane)