Mrv0541 05061307512D          

 34 38  0  0  0  0            999 V2000
   -3.0303    2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    2.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    4.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    4.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    4.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6048    0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2531    2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2532    3.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9676    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    3.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    2.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821    4.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
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 18  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM028533

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/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/h8,19-21,23,31H,9-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
GBMBQYFNPMVAMS-UHFFFAOYSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.6838

> <EXACT_MASS>
470.33960996

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.004426100473495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.849596342000002

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.880912816902207

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644877336421313

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8508815171807793

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
134.39469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6beta-Hydroxy-3-oxo-12-oleanen-28-oic acid

> <CAS>
32337-18-1

$$$$