489941
  -OEChem-04242419562D

 79 83  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
489941

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADwSAgAACCAAAAgCIAqDSCAAAAAAgAAAACAEAAAgAABIAAQAAQAAEwAAIAAOIyPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-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>R</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,12<I>a</I><I>R</I>,14<I>a</I><I>S</I>)-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-10-oxo-4,5,6,6<I>a</I>,7,8,8<I>a</I>,11,12,13,14,14<I>a</I>-dodecahydro-3<I>H</I>-picene-4<I>a</I>-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanylidene-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6aR,6bR,8aR,12aR,14aS)-10-keto-2,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,11,12,13,14,14a-dodecahydro-3H-picene-4a-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UMYJVVZWBKIXQQ-QALSDZMNSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
454.34469533

> <PUBCHEM_MOLECULAR_FORMULA>
C30H46O3

> <PUBCHEM_MOLECULAR_WEIGHT>
454.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.34469533

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
19  31  5
4  18  5
5  34  6
6  21  6
7  22  5
8  35  5
9  36  6

$$$$