23723041
  -OEChem-04252405402D

 82 86  0     1  0  0  0  0  0999 V2000
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    7.0628    1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7977    2.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  2  1  1  0  0  0
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 18 20  1  0  0  0  0
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 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
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 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
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 27 65  1  0  0  0  0
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 28 33  1  0  0  0  0
 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 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
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 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723041

> <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>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICCAAAAgCIAiDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEgAAIAAPIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6aS,6bR,8R,10S,12aR,14bS)-8,10-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,6aS,6bR,8R,10S,12aR,14bS)-8,10-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>S</I>,6<I>b</I><I>R</I>,8<I>R</I>,10<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-8,10-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,6aS,6bR,8R,10S,12aR,14bS)-8,10-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,6aS,6bR,8R,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-8,10-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,6aS,6bR,8R,10S,12aR,14bS)-8,10-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)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)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>
KLHSKTMVSOWVLD-FADATJPDSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
472.35526001

> <PUBCHEM_MOLECULAR_FORMULA>
C30H48O4

> <PUBCHEM_MOLECULAR_WEIGHT>
472.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.35526001

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
11  1  5
14  40  5
18  32  5
21  2  5
5  19  5
6  15  3
7  22  5
8  25  6
9  13  3

$$$$