Mrv0541 02241211122D          

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M  END
> <DATABASE_ID>
CHEM029624

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(O)C(C1)C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C)CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-22,30,32H,9-17H2,1-7H3

> <INCHI_KEY>
DNIUVLCJWDCWGK-UHFFFAOYSA-N

> <FORMULA>
C29H46O3

> <MOLECULAR_WEIGHT>
442.6737

> <EXACT_MASS>
442.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
53.252626462666434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-5-one

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
5.354464318000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.065551642448014

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.775766297225807

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218510255788

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
129.57649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,7,8,8a,10,11,12,12b,13,14b-dodecahydro-1H-picen-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Camellenodiol

> <CAS>
81426-91-7

$$$$