Mrv0541 05061312042D          

 34 38  0  0  0  0            999 V2000
    0.9557   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3627    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    2.4970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    2.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033863

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C(O)CC3(C)C(=CCC4C5(C)C=CC(=O)C(C)(C)C5CCC34C)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,11-12,19-21,23,32H,9-10,13-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
DFSIQVYXMRYQGI-UHFFFAOYSA-N

> <FORMULA>
C30H44O4

> <MOLECULAR_WEIGHT>
468.668

> <EXACT_MASS>
468.323959896

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
54.503969593741544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.79

> <JCHEM_LOGP>
5.9253735616666665

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.670591037715084

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.622190204205517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0579672617894813

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
135.41099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
16beta-16-Hydroxy-3-oxo-1,12-oleanadien-28-oic acid

> <CAS>
77625-72-0

$$$$