Mrv0541 02241216452D          

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M  END
> <DATABASE_ID>
CHEM029874

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCC2(C)CCC3(C)C(CC(=O)C4C5(C)CCCC(C)(C)C5CCC34C)=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O/c1-25(2)14-15-27(5)16-17-29(7)20(21(27)19-25)18-22(31)24-28(6)12-9-11-26(3,4)23(28)10-13-30(24,29)8/h23-24H,9-19H2,1-8H3

> <INCHI_KEY>
MQILTVJSXIHHGW-UHFFFAOYSA-N

> <FORMULA>
C30H48O

> <MOLECULAR_WEIGHT>
424.7015

> <EXACT_MASS>
424.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.029055922090336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.06

> <JCHEM_LOGP>
7.667043533333333

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.574489301428429

> <JCHEM_PKA_STRONGEST_BASIC>
-7.51477217640865

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
130.7925

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
Mangiferoleanone

> <CAS>
18674-26-5

$$$$