73659
  -OEChem-04242412272D

 82 86  0     1  0  0  0  0  0999 V2000
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   11.4608    0.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0628   -1.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -1.0478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288   -0.5410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -2.0894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0789   -2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8228    0.9937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4037   -2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2945   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.0117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2709   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7977    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7288    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2188    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2188    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23  2  1  6  0  0  0
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 15 42  1  0  0  0  0
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 17 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
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 20 52  1  0  0  0  0
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 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 28  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
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 28 34  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
919

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgBEBIAAQAAQAAEgAAJAAOIyPCPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,10<I>R</I>,11<I>R</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-10,11-dihydroxy-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10,11-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21-,22+,23-,27-,28+,29+,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MDZKJHQSJHYOHJ-LLICELPBSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
472.35526001

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.35526001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  1  5
14  41  5
18  32  5
23  2  6
5  19  5
6  35  6
7  22  5
8  25  6
9  36  6

$$$$