NP-MRD: Showing NP-Card for 3beta-O-acetyl-16beta-hydroxy-12-oxoolean (NP0039037)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 21:34:43 UTC

Updated at

2021-06-30 00:12:09 UTC

NP-MRD ID

NP0039037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-O-acetyl-16beta-hydroxy-12-oxoolean

Provided By

JEOL Database JEOL Logo

Description

3beta-O-acetyl-16beta-hydroxy-12-oxoolean is found in Camellia japonica. It was first documented in 2010 (Thao, N.T.P. et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123343D          

 88 92  0  0  0  0            999 V2000
   -1.1427   -9.3110    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -7.9483    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -7.7320   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -7.0064    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.6338    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7453   -5.0841   -0.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3781   -3.6438   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878   -2.6503    0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9924   -2.3858    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.2652    1.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6933   -2.8764    1.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9068   -1.3706    1.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0428   -0.4510    1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1095    0.1005    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.3054   -0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007   -0.4276   -1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7821    0.7281   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.8719   -2.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.6570   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    2.9680   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5812    3.8146   -1.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0594    5.0803   -2.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0119    4.6910   -3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    5.9580   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    5.8976   -1.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7529    5.0565   -0.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0524    3.8317    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043    4.3590    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.9658    0.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    3.6749    1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.6687    1.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873    0.7788    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9238    0.2353   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -4.8162    1.9263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -5.0599    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -5.3875    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -9.5115    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -9.3766    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -10.0623   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -5.5907    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -5.6913   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -5.1825   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -3.6534   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -3.2999   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.6733    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -1.9941   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.2875    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.7630    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.3517    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.2120    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.1751    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.1430    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    0.7340    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.6981    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.6785    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.6607   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0094   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.0044   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.9648    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.6770   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.2189   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.0971   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1010   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    4.1011   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    5.5829   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.4184   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    6.8674   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    6.2654   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    6.4261   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.6854   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    5.7113    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    4.7160   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.9796    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    3.5518    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.9791    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.7189    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    4.3819    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.1046    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.9414    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.3030   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.4371   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0384   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -4.9878    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -4.3539    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.0671    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -4.7740    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -5.4479    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -6.4079    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
 13 32  1  0  0  0  0
 27 28  1  1  0  0  0
 34 35  1  1  0  0  0
 19 17  1  0  0  0  0
 19 32  1  0  0  0  0
 17 16  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 32 33  1  6  0  0  0
 29 27  1  0  0  0  0
 20 27  1  0  0  0  0
  5 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4  2  1  0  0  0  0
 15 13  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 27 26  1  0  0  0  0
 29 30  1  0  0  0  0
 26 25  1  0  0  0  0
 13 14  1  1  0  0  0
 25 22  1  0  0  0  0
 17 18  2  0  0  0  0
 22 21  1  0  0  0  0
 34 36  1  0  0  0  0
 34 10  1  0  0  0  0
  8  9  1  1  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 10 48  1  1  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 15 56  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 19 59  1  1  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 29 76  1  6  0  0  0
 20 60  1  6  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 30 77  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
M  END

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -1.1427   -9.3110    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -7.9483    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -7.7320   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -7.0064    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.6338    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7453   -5.0841   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -3.6438   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.6503    0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9924   -2.3858    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.2652    1.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6933   -2.8764    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.3706    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.4510    1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1095    0.1005    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.3054   -0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007   -0.4276   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.7281   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.8719   -2.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.6570   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    2.9680   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5812    3.8146   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    5.0803   -2.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0119    4.6910   -3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    5.9580   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    5.8976   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    5.0565   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    3.8317    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043    4.3590    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.9658    0.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    3.6749    1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.6687    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.7788    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9238    0.2353   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -4.8162    1.9263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -5.0599    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -5.3875    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -9.5115    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -9.3766    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -10.0623   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -5.5907    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -5.6913   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -5.1825   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -3.6534   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -3.2999   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.6733    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -1.9941   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.2875    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.7630    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.3517    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.2120    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.1751    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.1430    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    0.7340    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.6981    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.6785    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.6607   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0094   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.0044   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.9648    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.6770   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.2189   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.0971   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1010   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    4.1011   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    5.5829   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.4184   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    6.8674   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    6.2654   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    6.4261   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.6854   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    5.7113    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    4.7160   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.9796    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    3.5518    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.9791    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.7189    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    4.3819    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.1046    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.9414    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.3030   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.4371   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0384   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -4.9878    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -4.3539    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.0671    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -4.7740    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -5.4479    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -6.4079    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6
  8  7  1  0
  8 10  1  0
  5  4  1  0
 15 16  1  0
 13 32  1  0
 27 28  1  1
 34 35  1  1
 19 17  1  0
 19 32  1  0
 17 16  1  0
  6  5  1  0
  6  7  1  0
 19 20  1  0
 32 31  1  0
 31 29  1  0
 32 33  1  6
 29 27  1  0
 20 27  1  0
  5 34  1  0
 22 24  1  0
  8 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4  2  1  0
 15 13  1  0
  2  1  1  0
 20 21  1  0
  2  3  2  0
 27 26  1  0
 29 30  1  0
 26 25  1  0
 13 14  1  1
 25 22  1  0
 17 18  2  0
 22 21  1  0
 34 36  1  0
 34 10  1  0
  8  9  1  1
  6 41  1  0
  6 42  1  0
  5 40  1  6
  7 43  1  0
  7 44  1  0
 10 48  1  1
 12 51  1  0
 12 52  1  0
 15 56  1  6
 16 57  1  0
 16 58  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 19 59  1  1
 31 78  1  0
 31 79  1  0
 29 76  1  6
 20 60  1  6
 26 71  1  0
 26 72  1  0
 25 69  1  0
 25 70  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 11 49  1  0
 11 50  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 30 77  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
M  END


  Mrv1652306202123343D          

 88 92  0  0  0  0            999 V2000
   -1.1427   -9.3110    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -7.9483    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -7.7320   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -7.0064    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.6338    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7453   -5.0841   -0.5139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3781   -3.6438   -0.8261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4878   -2.6503    0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9924   -2.3858    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.2652    1.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6933   -2.8764    1.6586 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9068   -1.3706    1.8483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0428   -0.4510    1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1095    0.1005    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.3054   -0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007   -0.4276   -1.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7821    0.7281   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.8719   -2.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.6570   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    2.9680   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5812    3.8146   -1.8861 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0594    5.0803   -2.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0119    4.6910   -3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    5.9580   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    5.8976   -1.4478 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7529    5.0565   -0.5673 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0524    3.8317    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043    4.3590    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.9658    0.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    3.6749    1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.6687    1.3986 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7873    0.7788    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9238    0.2353   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -4.8162    1.9263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -5.0599    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -5.3875    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -9.5115    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -9.3766    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -10.0623   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -5.5907    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -5.6913   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -5.1825   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -3.6534   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -3.2999   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.6733    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -1.9941   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.2875    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.7630    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.3517    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.2120    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.1751    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.1430    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    0.7340    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.6981    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.6785    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.6607   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0094   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.0044   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.9648    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.6770   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.2189   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.0971   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1010   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    4.1011   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    5.5829   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.4184   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    6.8674   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    6.2654   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    6.4261   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.6854   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    5.7113    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    4.7160   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.9796    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    3.5518    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.9791    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.7189    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    4.3819    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.1046    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.9414    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.3030   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.4371   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0384   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -4.9878    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -4.3539    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.0671    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -4.7740    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -5.4479    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -6.4079    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
  5  4  1  0  0  0  0
 15 16  1  0  0  0  0
 13 32  1  0  0  0  0
 27 28  1  1  0  0  0
 34 35  1  1  0  0  0
 19 17  1  0  0  0  0
 19 32  1  0  0  0  0
 17 16  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
 19 20  1  0  0  0  0
 32 31  1  0  0  0  0
 31 29  1  0  0  0  0
 32 33  1  6  0  0  0
 29 27  1  0  0  0  0
 20 27  1  0  0  0  0
  5 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4  2  1  0  0  0  0
 15 13  1  0  0  0  0
  2  1  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 27 26  1  0  0  0  0
 29 30  1  0  0  0  0
 26 25  1  0  0  0  0
 13 14  1  1  0  0  0
 25 22  1  0  0  0  0
 17 18  2  0  0  0  0
 22 21  1  0  0  0  0
 34 36  1  0  0  0  0
 34 10  1  0  0  0  0
  8  9  1  1  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  5 40  1  6  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 10 48  1  1  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 15 56  1  6  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 19 59  1  1  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 29 76  1  6  0  0  0
 20 60  1  6  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
 33 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 30 77  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 36 86  1  0  0  0  0
 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O4/c1-19(33)36-25-11-12-30(7)22(28(25,4)5)10-13-31(8)23(30)16-21(34)26-20-17-27(2,3)14-15-29(20,6)24(35)18-32(26,31)9/h20,22-26,35H,10-18H2,1-9H3/t20-,22-,23-,24+,25+,26+,29+,30+,31-,32-/m1/s1

> <INCHI_KEY>
LFTVAICXQJYHRG-CVIUWFGUSA-N

> <FORMULA>
C32H52O4

> <MOLECULAR_WEIGHT>
500.764

> <EXACT_MASS>
500.386560154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
60.03766510003754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,6aR,6bR,8S,8aS,12aR,12bR,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-docosahydropicen-3-yl acetate

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.095784115666665

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.997323891892616

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3640832670938722

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
142.3916

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,6aR,6bR,8S,8aS,12aR,12bR,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-tetradecahydro-1H-picen-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 92  0  0  0  0  0  0  0  0999 V2000
   -1.1427   -9.3110    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -7.9483    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -7.7320   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -7.0064    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.6338    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7453   -5.0841   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -3.6438   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.6503    0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9924   -2.3858    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.2652    1.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6933   -2.8764    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.3706    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.4510    1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1095    0.1005    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.3054   -0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007   -0.4276   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.7281   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.8719   -2.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.6570   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    2.9680   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5812    3.8146   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    5.0803   -2.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0119    4.6910   -3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    5.9580   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    5.8976   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    5.0565   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    3.8317    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043    4.3590    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.9658    0.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    3.6749    1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.6687    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.7788    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9238    0.2353   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -4.8162    1.9263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -5.0599    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -5.3875    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -9.5115    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -9.3766    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -10.0623   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -5.5907    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -5.6913   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -5.1825   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -3.6534   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -3.2999   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.6733    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -1.9941   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.2875    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.7630    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.3517    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.2120    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.1751    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.1430    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    0.7340    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.6981    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.6785    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.6607   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0094   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.0044   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.9648    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.6770   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.2189   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.0971   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1010   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    4.1011   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    5.5829   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.4184   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    6.8674   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    6.2654   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    6.4261   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.6854   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    5.7113    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    4.7160   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.9796    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    3.5518    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.9791    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.7189    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    4.3819    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.1046    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.9414    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.3030   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.4371   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0384   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -4.9878    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -4.3539    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.0671    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -4.7740    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -5.4479    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -6.4079    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6
  8  7  1  0
  8 10  1  0
  5  4  1  0
 15 16  1  0
 13 32  1  0
 27 28  1  1
 34 35  1  1
 19 17  1  0
 19 32  1  0
 17 16  1  0
  6  5  1  0
  6  7  1  0
 19 20  1  0
 32 31  1  0
 31 29  1  0
 32 33  1  6
 29 27  1  0
 20 27  1  0
  5 34  1  0
 22 24  1  0
  8 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4  2  1  0
 15 13  1  0
  2  1  1  0
 20 21  1  0
  2  3  2  0
 27 26  1  0
 29 30  1  0
 26 25  1  0
 13 14  1  1
 25 22  1  0
 17 18  2  0
 22 21  1  0
 34 36  1  0
 34 10  1  0
  8  9  1  1
  6 41  1  0
  6 42  1  0
  5 40  1  6
  7 43  1  0
  7 44  1  0
 10 48  1  1
 12 51  1  0
 12 52  1  0
 15 56  1  6
 16 57  1  0
 16 58  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 19 59  1  1
 31 78  1  0
 31 79  1  0
 29 76  1  6
 20 60  1  6
 26 71  1  0
 26 72  1  0
 25 69  1  0
 25 70  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 11 49  1  0
 11 50  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 30 77  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.143  -9.311   0.472  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.652  -7.948   0.089  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.168  -7.732  -0.791  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.256  -7.006   0.864  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.882  -5.634   0.618  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.745  -5.084  -0.514  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.378  -3.644  -0.826  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.488  -2.650   0.376  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.992  -2.386   0.630  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.801  -3.265   1.667  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.693  -2.876   1.659  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.907  -1.371   1.848  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.043  -0.451   1.025  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.109   0.101   2.019  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.751  -1.305  -0.098  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.601  -0.428  -1.043  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.782   0.728  -1.573  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.590   0.872  -2.778  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.205   1.657  -0.507  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.418   2.968  -1.059  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.581   3.815  -1.886  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.059   5.080  -2.511  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.012   4.691  -3.660  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.058   5.958  -3.107  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.823   5.898  -1.448  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.753   5.056  -0.567  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.052   3.832   0.081  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.004   4.359   1.093  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.101   2.966   0.836  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   3.675   1.939  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.498   1.669   1.399  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.787   0.779   0.338  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.924   0.235  -0.600  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.045  -4.816   1.926  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.440  -5.060   2.565  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.046  -5.388   2.973  0.00  0.00           C+0
HETATM   37  H   UNK     0      -0.901  -9.511   1.519  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.221  -9.377   0.307  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.648 -10.062  -0.150  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.174  -5.591   0.318  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.597  -5.691  -1.416  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.812  -5.183  -0.288  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.349  -3.653  -1.208  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.002  -3.300  -1.660  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.156  -1.673   1.441  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.494  -1.994  -0.261  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.545  -3.288   0.883  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.225  -2.763   2.545  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.246  -3.352   2.472  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.169  -3.212   0.730  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.961  -1.175   1.640  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.802  -1.143   2.918  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.669   0.734   2.792  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.608  -0.698   2.571  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.896   0.679   1.529  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.078  -1.661  -0.723  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.953  -1.009  -1.901  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.480  -0.004  -0.549  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.058   1.965   0.106  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.218   2.677  -1.750  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.015   3.219  -2.696  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.433   4.097  -1.255  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.866   4.101  -3.316  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.489   4.101  -4.422  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.414   5.583  -4.155  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.614   5.418  -3.882  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.648   6.867  -3.561  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.775   6.265  -2.338  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.109   6.426  -0.804  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.414   6.685  -1.933  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.173   5.711   0.206  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.604   4.716  -1.170  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.466   4.980   1.864  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.533   3.552   1.607  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.771   4.979   0.622  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.935   2.719   0.169  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.230   4.382   1.581  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.298   1.105   1.896  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.822   1.941   2.212  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.697  -0.303  -0.045  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.560  -0.437  -1.380  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.446   1.038  -1.128  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.262  -4.988   1.854  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.630  -4.354   3.381  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.516  -6.067   2.993  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.035  -4.774   3.881  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.973  -5.448   2.576  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.313  -6.408   3.274  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   34   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    7   10   15    9                                             
CONECT    9    8   45   46   47                                             
CONECT   10    8   11   34   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   11   13   51   52                                             
CONECT   13   32   12   15   14                                             
CONECT   14   13   53   54   55                                             
CONECT   15   16    8   13   56                                             
CONECT   16   15   17   57   58                                             
CONECT   17   19   16   18                                                  
CONECT   18   17                                                            
CONECT   19   17   32   20   59                                             
CONECT   20   19   27   21   60                                             
CONECT   21   20   22   61   62                                             
CONECT   22   23   24   25   21                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   66   67   68                                             
CONECT   25   26   22   69   70                                             
CONECT   26   27   25   71   72                                             
CONECT   27   28   29   20   26                                             
CONECT   28   27   73   74   75                                             
CONECT   29   31   27   30   76                                             
CONECT   30   29   77                                                       
CONECT   31   32   29   78   79                                             
CONECT   32   13   19   31   33                                             
CONECT   33   32   80   81   82                                             
CONECT   34   35    5   36   10                                             
CONECT   35   34   83   84   85                                             
CONECT   36   34   86   87   88                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
   -1.1427   -9.3110    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522   -7.9483    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1680   -7.7320   -0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563   -7.0064    0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8820   -5.6338    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7453   -5.0841   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781   -3.6438   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.6503    0.3755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9924   -2.3858    0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8008   -3.2652    1.6667 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6933   -2.8764    1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -1.3706    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.4510    1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1095    0.1005    2.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507   -1.3054   -0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6007   -0.4276   -1.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    0.7281   -1.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897    0.8719   -2.7782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050    1.6570   -0.5067 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4179    2.9680   -1.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5812    3.8146   -1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0594    5.0803   -2.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0119    4.6910   -3.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    5.9580   -3.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8227    5.8976   -1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7529    5.0565   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    3.8317    0.0812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0043    4.3590    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    2.9658    0.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6669    3.6749    1.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    1.6687    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.7788    0.3380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9238    0.2353   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -4.8162    1.9263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4400   -5.0599    2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -5.3875    2.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9005   -9.5115    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -9.3766    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6478  -10.0623   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1743   -5.5907    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5972   -5.6913   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -5.1825   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -3.6534   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -3.2999   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.6733    1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937   -1.9941   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -3.2875    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252   -2.7630    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465   -3.3517    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.2120    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.1751    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.1430    2.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6687    0.7340    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079   -0.6981    2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    0.6785    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777   -1.6607   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.0094   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.0044   -0.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579    1.9648    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.6770   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    3.2189   -2.6958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327    4.0971   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    4.1010   -3.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886    4.1011   -4.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    5.5829   -4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    5.4184   -3.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    6.8674   -3.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753    6.2654   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    6.4261   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    6.6854   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    5.7113    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040    4.7160   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    4.9796    1.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    3.5518    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711    4.9791    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    2.7189    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299    4.3819    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2978    1.1046    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222    1.9414    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.3030   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -0.4371   -1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    1.0384   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618   -4.9878    1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -4.3539    3.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -6.0671    2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -4.7740    3.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727   -5.4479    2.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -6.4079    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 23  1  6
  8  7  1  0
  8 10  1  0
  5  4  1  0
 15 16  1  0
 13 32  1  0
 27 28  1  1
 34 35  1  1
 19 17  1  0
 19 32  1  0
 17 16  1  0
  6  5  1  0
  6  7  1  0
 19 20  1  0
 32 31  1  0
 31 29  1  0
 32 33  1  6
 29 27  1  0
 20 27  1  0
  5 34  1  0
 22 24  1  0
  8 15  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  4  2  1  0
 15 13  1  0
  2  1  1  0
 20 21  1  0
  2  3  2  0
 27 26  1  0
 29 30  1  0
 26 25  1  0
 13 14  1  1
 25 22  1  0
 17 18  2  0
 22 21  1  0
 34 36  1  0
 34 10  1  0
  8  9  1  1
  6 41  1  0
  6 42  1  0
  5 40  1  6
  7 43  1  0
  7 44  1  0
 10 48  1  1
 12 51  1  0
 12 52  1  0
 15 56  1  6
 16 57  1  0
 16 58  1  0
 35 83  1  0
 35 84  1  0
 35 85  1  0
 19 59  1  1
 31 78  1  0
 31 79  1  0
 29 76  1  6
 20 60  1  6
 26 71  1  0
 26 72  1  0
 25 69  1  0
 25 70  1  0
 21 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 33 80  1  0
 33 81  1  0
 33 82  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 11 49  1  0
 11 50  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 30 77  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₂O₄

Average Mass

500.7640 Da

Monoisotopic Mass

500.38656 Da

IUPAC Name

(3S,4aS,6aR,6bR,8S,8aS,12aR,12bR,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-docosahydropicen-3-yl acetate

Traditional Name

(3S,4aS,6aR,6bR,8S,8aS,12aR,12bR,14aR,14bR)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-13-oxo-tetradecahydro-1H-picen-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])(C(=O)C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])[C@@]2([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C32H52O4/c1-19(33)36-25-11-12-30(7)22(28(25,4)5)10-13-31(8)23(30)16-21(34)26-20-17-27(2,3)14-15-29(20,6)24(35)18-32(26,31)9/h20,22-26,35H,10-18H2,1-9H3/t20-,22-,23-,24+,25+,26+,29+,30+,31-,32-/m1/s1

InChI Key

LFTVAICXQJYHRG-CVIUWFGUSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia japonica	JEOL database	Thao, N.T.P. et al, Chem. Pharm. Bull. 58, 121 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.37	ALOGPS
logP	6.1	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	20	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.39 m³·mol⁻¹	ChemAxon
Polarizability	60.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Thao, N.T.P. et al. (2010). Thao, N.T.P. et al, Chem. Pharm. Bull. 58, 121 (2010). Chem. Pharm. Bull..

Showing NP-Card for 3beta-O-acetyl-16beta-hydroxy-12-oxoolean (NP0039037)

MOL for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

3D MOL for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

3D SDF for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

3D-SDF for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

PDB for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

3D PDB for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

SMILES for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

INCHI for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

Structure for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)

3D Structure for NP0039037 (3beta-O-acetyl-16beta-hydroxy-12-oxoolean)