NP-MRD: Showing NP-Card for methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate (NP0037270)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-20 20:13:58 UTC

Updated at

2021-06-30 00:09:22 UTC

NP-MRD ID

NP0037270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate

Provided By

JEOL Database JEOL Logo

Description

2Beta,3beta-Dihydroxy-D:C-friedoolean-8-ene-29-oic acid methyl ester belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate is found in Lagenaria siceraria. It was first documented in 2008 (Chen, C.-R., et al.). Based on a literature review very few articles have been published on 2beta,3beta-Dihydroxy-D:C-friedoolean-8-ene-29-oic acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122133D          

 85 89  0  0  0  0            999 V2000
   -0.0283    4.1499    2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.9802    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1504    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.3608    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.9483    4.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.5549    6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.1040    4.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0339   -0.8757    3.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8681   -1.8348    3.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6009   -2.7164    4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.8143    2.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860   -2.3792    0.9571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3934   -1.9907    0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2898   -3.2236    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.6988   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.8252   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.0595   -0.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3602    1.3774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6995   -0.7250    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.4993    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.0557    3.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259    0.1088    4.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0970   -0.5771   -2.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3382   -1.4735   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.9126   -2.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6448    1.2999   -4.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8500    0.7477   -4.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.9141   -5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    1.2325   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.5662   -5.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4495   -0.6511   -5.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.5341   -5.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.9304   -3.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4187   -2.3691   -3.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0522   -2.4992   -1.8111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2674    3.8791    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    4.7661    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.7296    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7730    6.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.2280    6.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.1336    6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.4568    5.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.7509    5.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.4596    4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.3286    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -3.4799    4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.1382    5.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.2372    5.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.0219    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -3.7932    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.5609    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.2222    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.4600    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -4.1239    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.0850    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.0123   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.2215   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.5180    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.1673    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.4245    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.4406    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.6273    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.7604    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.7748    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.3685    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.1143   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.5092   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.5075   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5462   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.1649   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    2.3871   -4.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.8747   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.5779   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.1882   -7.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.6776   -5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.2971   -6.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.0411   -5.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.5790   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.3633   -6.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4231   -5.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2867   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.0814   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.6768   -3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.1684   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -3.5638   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  1  0  0  0
 15 13  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 23 16  1  0  0  0  0
 26 28  1  0  0  0  0
 13 14  1  1  0  0  0
 28 29  1  0  0  0  0
 30 31  1  6  0  0  0
 23 24  1  6  0  0  0
 26 25  1  0  0  0  0
 28 30  1  0  0  0  0
 19 13  1  0  0  0  0
 30 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 19 21  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
 21  9  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 81  1  1  0  0  0
 35 15  1  0  0  0  0
 19 20  1  6  0  0  0
 16 15  2  0  0  0  0
 30 32  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
 21 63  1  1  0  0  0
  8  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5 22  1  0  0  0  0
 26 27  1  0  0  0  0
 29 74  1  0  0  0  0
 26 71  1  1  0  0  0
 28 73  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  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
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  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
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 27 72  1  0  0  0  0
M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -0.0283    4.1499    2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.9802    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1504    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.3608    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.9483    4.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.5549    6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.1040    4.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.8757    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.8348    3.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6009   -2.7164    4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.8143    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.3792    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.9907    0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2898   -3.2236    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.6988   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.8252   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.0595   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3602    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.7250    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.4993    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.0557    3.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259    0.1088    4.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.5771   -2.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3382   -1.4735   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.9126   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    1.2999   -4.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8500    0.7477   -4.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.9141   -5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    1.2325   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.5662   -5.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4495   -0.6511   -5.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.5341   -5.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.9304   -3.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4187   -2.3691   -3.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.4992   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.8791    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    4.7661    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.7296    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7730    6.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.2280    6.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.1336    6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.4568    5.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.7509    5.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.4596    4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.3286    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -3.4799    4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.1382    5.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.2372    5.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.0219    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -3.7932    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.5609    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.2222    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.4600    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -4.1239    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.0850    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.0123   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.2215   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.5180    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.1673    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.4245    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.4406    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.6273    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.7604    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.7748    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.3685    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.1143   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.5092   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.5075   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5462   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.1649   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    2.3871   -4.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.8747   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.5779   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.1882   -7.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.6776   -5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.2971   -6.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.0411   -5.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.5790   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.3633   -6.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4231   -5.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2867   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.0814   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.6768   -3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.1684   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -3.5638   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  6
  5  6  1  0
 16 17  1  0
  9 10  1  1
 15 13  1  0
 19 18  1  0
 18 17  1  0
 23 16  1  0
 26 28  1  0
 13 14  1  1
 28 29  1  0
 30 31  1  6
 23 24  1  6
 26 25  1  0
 28 30  1  0
 19 13  1  0
 30 33  1  0
 23 25  1  0
 23 33  1  0
 19 21  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
 21  9  1  0
 33 34  1  0
 34 35  1  0
 33 81  1  1
 35 15  1  0
 19 20  1  6
 16 15  2  0
 30 32  1  0
 21 22  1  0
  3  2  1  0
  9  8  1  0
 21 63  1  1
  8  7  1  0
  3  4  2  0
  7  5  1  0
  2  1  1  0
  5 22  1  0
 26 27  1  0
 29 74  1  0
 26 71  1  1
 28 73  1  1
 25 69  1  0
 25 70  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 18 58  1  0
 18 59  1  0
 17 56  1  0
 17 57  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
  8 44  1  0
  8 45  1  0
  7 42  1  0
  7 43  1  0
 22 64  1  0
 22 65  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 27 72  1  0
M  END


  Mrv1652306202122133D          

 85 89  0  0  0  0            999 V2000
   -0.0283    4.1499    2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.9802    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1504    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.3608    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.9483    4.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.5549    6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.1040    4.9622 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0339   -0.8757    3.8384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8681   -1.8348    3.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6009   -2.7164    4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.8143    2.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0860   -2.3792    0.9571 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3934   -1.9907    0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2898   -3.2236    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.6988   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.8252   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.0595   -0.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3602    1.3774 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6995   -0.7250    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.4993    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.0557    3.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259    0.1088    4.1620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0970   -0.5771   -2.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3382   -1.4735   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.9126   -2.8753 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6448    1.2999   -4.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8500    0.7477   -4.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.9141   -5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    1.2325   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.5662   -5.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4495   -0.6511   -5.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.5341   -5.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.9304   -3.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4187   -2.3691   -3.2589 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0522   -2.4992   -1.8111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2674    3.8791    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    4.7661    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.7296    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7730    6.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.2280    6.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.1336    6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.4568    5.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.7509    5.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.4596    4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.3286    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -3.4799    4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.1382    5.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.2372    5.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.0219    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -3.7932    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.5609    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.2222    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.4600    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -4.1239    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.0850    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.0123   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.2215   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.5180    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.1673    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.4245    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.4406    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.6273    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.7604    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.7748    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.3685    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.1143   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.5092   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.5075   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5462   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.1649   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    2.3871   -4.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.8747   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.5779   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.1882   -7.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.6776   -5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.2971   -6.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.0411   -5.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.5790   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.3633   -6.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4231   -5.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2867   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.0814   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.6768   -3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.1684   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -3.5638   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  1  0  0  0
 15 13  1  0  0  0  0
 19 18  1  0  0  0  0
 18 17  1  0  0  0  0
 23 16  1  0  0  0  0
 26 28  1  0  0  0  0
 13 14  1  1  0  0  0
 28 29  1  0  0  0  0
 30 31  1  6  0  0  0
 23 24  1  6  0  0  0
 26 25  1  0  0  0  0
 28 30  1  0  0  0  0
 19 13  1  0  0  0  0
 30 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
 19 21  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11  9  1  0  0  0  0
 21  9  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 81  1  1  0  0  0
 35 15  1  0  0  0  0
 19 20  1  6  0  0  0
 16 15  2  0  0  0  0
 30 32  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
 21 63  1  1  0  0  0
  8  7  1  0  0  0  0
  3  4  2  0  0  0  0
  7  5  1  0  0  0  0
  2  1  1  0  0  0  0
  5 22  1  0  0  0  0
 26 27  1  0  0  0  0
 29 74  1  0  0  0  0
 26 71  1  1  0  0  0
 28 73  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  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
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  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
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 27 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[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@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-26(2)22-10-9-20-19(29(22,5)17-21(32)24(26)33)11-12-31(7)23-18-28(4,25(34)35-8)14-13-27(23,3)15-16-30(20,31)6/h21-24,32-33H,9-18H2,1-8H3/t21-,22-,23+,24-,27+,28+,29+,30+,31-/m0/s1

> <INCHI_KEY>
WXVFRJLEEWPFQZ-MXJYONDUSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.737

> <EXACT_MASS>
486.37091009

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
57.39845453955279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,4aS,6aS,8aR,10R,11S,12aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylate

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.622166057666668

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.148015379966424

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623539867565626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1643899762599954

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
139.4885

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,4aS,6aS,8aR,10R,11S,12aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -0.0283    4.1499    2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.9802    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1504    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.3608    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.9483    4.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.5549    6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.1040    4.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.8757    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.8348    3.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6009   -2.7164    4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.8143    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.3792    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.9907    0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2898   -3.2236    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.6988   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.8252   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.0595   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3602    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.7250    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.4993    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.0557    3.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259    0.1088    4.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.5771   -2.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3382   -1.4735   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.9126   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    1.2999   -4.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8500    0.7477   -4.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.9141   -5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    1.2325   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.5662   -5.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4495   -0.6511   -5.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.5341   -5.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.9304   -3.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4187   -2.3691   -3.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.4992   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.8791    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    4.7661    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.7296    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7730    6.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.2280    6.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.1336    6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.4568    5.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.7509    5.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.4596    4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.3286    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -3.4799    4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.1382    5.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.2372    5.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.0219    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -3.7932    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.5609    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.2222    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.4600    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -4.1239    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.0850    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.0123   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.2215   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.5180    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.1673    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.4245    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.4406    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.6273    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.7604    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.7748    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.3685    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.1143   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.5092   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.5075   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5462   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.1649   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    2.3871   -4.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.8747   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.5779   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.1882   -7.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.6776   -5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.2971   -6.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.0411   -5.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.5790   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.3633   -6.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4231   -5.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2867   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.0814   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.6768   -3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.1684   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -3.5638   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  6
  5  6  1  0
 16 17  1  0
  9 10  1  1
 15 13  1  0
 19 18  1  0
 18 17  1  0
 23 16  1  0
 26 28  1  0
 13 14  1  1
 28 29  1  0
 30 31  1  6
 23 24  1  6
 26 25  1  0
 28 30  1  0
 19 13  1  0
 30 33  1  0
 23 25  1  0
 23 33  1  0
 19 21  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
 21  9  1  0
 33 34  1  0
 34 35  1  0
 33 81  1  1
 35 15  1  0
 19 20  1  6
 16 15  2  0
 30 32  1  0
 21 22  1  0
  3  2  1  0
  9  8  1  0
 21 63  1  1
  8  7  1  0
  3  4  2  0
  7  5  1  0
  2  1  1  0
  5 22  1  0
 26 27  1  0
 29 74  1  0
 26 71  1  1
 28 73  1  1
 25 69  1  0
 25 70  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 18 58  1  0
 18 59  1  0
 17 56  1  0
 17 57  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
  8 44  1  0
  8 45  1  0
  7 42  1  0
  7 43  1  0
 22 64  1  0
 22 65  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 27 72  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      -0.028   4.150   2.905  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.283   2.980   3.684  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.793   2.150   3.820  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.886   2.361   3.309  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.456   0.948   4.716  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.040   1.555   6.081  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.719   0.104   4.962  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.034  -0.876   3.838  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.868  -1.835   3.504  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.601  -2.716   4.761  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.340  -2.814   2.397  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.086  -2.379   0.957  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.393  -1.991   0.708  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.290  -3.224   1.048  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.723  -1.699  -0.782  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.702  -0.825  -1.138  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.502  -0.060  -0.093  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.191  -0.360   1.377  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.700  -0.725   1.618  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.145   0.499   1.175  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.450  -1.056   3.155  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.726   0.109   4.162  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.097  -0.577  -2.629  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.338  -1.474  -2.853  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.460   0.913  -2.875  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.645   1.300  -4.338  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.850   0.748  -4.864  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.444   0.914  -5.213  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.799   1.232  -6.568  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.975  -0.566  -5.075  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.450  -0.651  -5.705  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.843  -1.534  -5.905  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.869  -0.930  -3.546  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.419  -2.369  -3.259  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.052  -2.499  -1.811  0.00  0.00           C+0
HETATM   36  H   UNK     0       0.267   3.879   1.887  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.740   4.766   3.382  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.954   4.730   2.853  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.129   0.773   6.830  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.815   2.228   6.468  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.888   2.134   6.001  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.619  -0.457   5.900  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.593   0.751   5.117  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.912  -1.460   4.147  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.360  -0.329   2.951  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.158  -3.480   4.552  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.235  -2.138   5.614  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.512  -3.237   5.078  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.413  -3.022   2.511  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.864  -3.793   2.538  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.763  -1.561   0.688  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.380  -3.222   0.320  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.316  -3.460   2.114  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.927  -4.124   0.537  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.329  -3.085   0.730  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.323   1.012  -0.243  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.575  -0.222  -0.250  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.489   0.518   1.961  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.845  -1.167   1.728  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.286   1.425   1.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.181   0.441   1.500  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.188   0.627   0.089  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.264  -1.760   3.382  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.500   0.775   3.770  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.207  -0.369   5.029  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.196  -1.114  -2.271  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.164  -2.509  -2.539  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.671  -1.508  -3.886  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.664   1.546  -2.459  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.384   1.165  -2.339  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.780   2.387  -4.396  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.774   0.875  -5.832  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.616   1.578  -4.932  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.989   1.188  -7.104  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.828  -1.678  -5.729  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.457  -0.297  -6.742  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.169  -0.041  -5.147  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.575  -2.579  -5.720  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.703  -1.363  -6.980  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.910  -1.423  -5.724  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.048  -0.287  -3.182  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.228  -3.081  -3.451  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.409  -2.677  -3.905  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.098  -2.168  -1.774  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.041  -3.564  -1.552  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   22                                             
CONECT    6    5   39   40   41                                             
CONECT    7    8    5   42   43                                             
CONECT    8    9    7   44   45                                             
CONECT    9   10   11   21    8                                             
CONECT   10    9   46   47   48                                             
CONECT   11   12    9   49   50                                             
CONECT   12   13   11   51   52                                             
CONECT   13   15   14   19   12                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   35   16                                                  
CONECT   16   17   23   15                                                  
CONECT   17   16   18   56   57                                             
CONECT   18   19   17   58   59                                             
CONECT   19   18   13   21   20                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19    9   22   63                                             
CONECT   22   21    5   64   65                                             
CONECT   23   16   24   25   33                                             
CONECT   24   23   66   67   68                                             
CONECT   25   26   23   69   70                                             
CONECT   26   28   25   27   71                                             
CONECT   27   26   72                                                       
CONECT   28   26   29   30   73                                             
CONECT   29   28   74                                                       
CONECT   30   31   28   33   32                                             
CONECT   31   30   75   76   77                                             
CONECT   32   30   78   79   80                                             
CONECT   33   30   23   34   81                                             
CONECT   34   33   35   82   83                                             
CONECT   35   34   15   84   85                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
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   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
   -0.0283    4.1499    2.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.9802    3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    2.1504    3.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.3608    3.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    0.9483    4.7158 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400    1.5549    6.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188    0.1040    4.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339   -0.8757    3.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.8348    3.5037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6009   -2.7164    4.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3404   -2.8143    2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.3792    0.9571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3934   -1.9907    0.7084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2898   -3.2236    1.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234   -1.6988   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7016   -0.8252   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023   -0.0595   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.3602    1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6995   -0.7250    1.6183 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1453    0.4993    1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -1.0557    3.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7259    0.1088    4.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -0.5771   -2.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3382   -1.4735   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.9126   -2.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448    1.2999   -4.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8500    0.7477   -4.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.9141   -5.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7992    1.2325   -6.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.5662   -5.0751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4495   -0.6511   -5.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8425   -1.5341   -5.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.9304   -3.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4187   -2.3691   -3.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -2.4992   -1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.8791    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    4.7661    3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    4.7296    2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7730    6.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.2280    6.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    2.1336    6.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6192   -0.4568    5.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.7509    5.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.4596    4.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.3286    2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -3.4799    4.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.1382    5.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5121   -3.2372    5.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -3.0219    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -3.7932    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630   -1.5609    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3798   -3.2222    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -3.4600    2.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -4.1239    0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295   -3.0850    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    1.0123   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5747   -0.2215   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.5180    1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -1.1673    1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.4245    1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809    0.4406    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.6273    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644   -1.7604    3.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996    0.7748    3.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.3685    5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -1.1143   -2.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1640   -2.5092   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711   -1.5075   -3.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644    1.5462   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839    1.1649   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    2.3871   -4.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7743    0.8747   -5.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158    1.5779   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894    1.1882   -7.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.6776   -5.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568   -0.2971   -6.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.0411   -5.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751   -2.5790   -5.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7026   -1.3633   -6.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4231   -5.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0483   -0.2867   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.0814   -3.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.6768   -3.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.1684   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -3.5638   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  6
  5  6  1  0
 16 17  1  0
  9 10  1  1
 15 13  1  0
 19 18  1  0
 18 17  1  0
 23 16  1  0
 26 28  1  0
 13 14  1  1
 28 29  1  0
 30 31  1  6
 23 24  1  6
 26 25  1  0
 28 30  1  0
 19 13  1  0
 30 33  1  0
 23 25  1  0
 23 33  1  0
 19 21  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
 21  9  1  0
 33 34  1  0
 34 35  1  0
 33 81  1  1
 35 15  1  0
 19 20  1  6
 16 15  2  0
 30 32  1  0
 21 22  1  0
  3  2  1  0
  9  8  1  0
 21 63  1  1
  8  7  1  0
  3  4  2  0
  7  5  1  0
  2  1  1  0
  5 22  1  0
 26 27  1  0
 29 74  1  0
 26 71  1  1
 28 73  1  1
 25 69  1  0
 25 70  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 35 85  1  0
 18 58  1  0
 18 59  1  0
 17 56  1  0
 17 57  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 12 51  1  0
 12 52  1  0
 11 49  1  0
 11 50  1  0
  8 44  1  0
  8 45  1  0
  7 42  1  0
  7 43  1  0
 22 64  1  0
 22 65  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 20 60  1  0
 20 61  1  0
 20 62  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 27 72  1  0
M  END

View in JSmol

Synonyms

Value	Source
2b,3b-Dihydroxy-d:c-friedoolean-8-ene-29-Oate methyl ester	Generator
2b,3b-Dihydroxy-d:c-friedoolean-8-ene-29-Oic acid methyl ester	Generator
2beta,3beta-Dihydroxy-d:c-friedoolean-8-ene-29-Oate methyl ester	Generator
2Β,3β-dihydroxy-d:c-friedoolean-8-ene-29-Oate methyl ester	Generator
2Β,3β-dihydroxy-d:c-friedoolean-8-ene-29-Oic acid methyl ester	Generator

Chemical Formula

C₃₁H₅₀O₄

Average Mass

486.7370 Da

Monoisotopic Mass

486.37091 Da

IUPAC Name

methyl (2R,4aS,6aS,8aR,10R,11S,12aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylate

Traditional Name

methyl (2R,4aS,6aS,8aR,10R,11S,12aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(C3=C(C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[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@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])[C@]1(C([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C31H50O4/c1-26(2)22-10-9-20-19(29(22,5)17-21(32)24(26)33)11-12-31(7)23-18-28(4,25(34)35-8)14-13-27(23,3)15-16-30(20,31)6/h21-24,32-33H,9-18H2,1-8H3/t21-,22-,23+,24-,27+,28+,29+,30+,31-/m0/s1

InChI Key

WXVFRJLEEWPFQZ-MXJYONDUSA-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
Lagenaria siceraria	JEOL database	Chen, C.-R., et al, Chem. Pharm. Bull. 56, 385 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Methyl ester
Cyclic alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	5.68	ALOGPS
logP	5.62	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.49 m³·mol⁻¹	ChemAxon
Polarizability	57.4 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

24850762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen, C.-R., et al. (2008). Chen, C.-R., et al, Chem. Pharm. Bull. 56, 385 (2008). Chem. Pharm. Bull..

Showing NP-Card for methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate (NP0037270)

MOL for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

3D MOL for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

3D SDF for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

3D-SDF for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

PDB for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

3D PDB for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

SMILES for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

INCHI for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

Structure for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)

3D Structure for NP0037270 (methyl 2beta,3beta-dihydroxy-D:C-friedoolean-8-en-29-oate)