Mrv0541 05061308202D          

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    5.5557    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4005    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029174

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3

> <INCHI_KEY>
YAXQAGGRDUKRGH-UHFFFAOYSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.7104

> <EXACT_MASS>
484.355260024

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30426082473765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
5.054376851333335

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.270323606139907

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485935716712905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854491014567433

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
141.01829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate

> <CAS>
98063-17-3

$$$$