Mrv0541 02241215022D          

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M  END
> <DATABASE_ID>
CHEM029875

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC34C)C2C1C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h19-23,25H,9-18H2,1-8H3

> <INCHI_KEY>
YEVQBJVJPQFPNE-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.98927913924217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-docosahydropicen-3-one

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
8.359219997666667

> <ALOGPS_LOGS>
-7.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.96217044236992

> <JCHEM_PKA_STRONGEST_BASIC>
-7.47088496448267

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.30849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-hexadecahydropicen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Mangiferursanone

> <CAS>
114717-95-2

$$$$