Mrv0541 04121512162D          

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   -5.1160   -3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080   -3.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM042128

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)CCC2(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-21(2)10-9-15-27(5)16-19-30(8)24-13-11-22-23(12-14-25(31)26(22,3)4)29(24,7)18-17-28(30,6)20-27/h10-11,23-25,31H,9,12-20H2,1-8H3

> <INCHI_KEY>
XJJAVFWIAXATMT-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81942009949512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-hexadecahydrochrysen-2-ol

> <ALOGPS_LOGP>
8.65

> <JCHEM_LOGP>
7.763358369333333

> <ALOGPS_LOGS>
-6.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.408471039623986

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705347672684683

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
134.73780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,4b,6a,8,10a-hexamethyl-8-(4-methylpent-3-en-1-yl)-3,4,4a,5,6,7,9,10,10b,11-decahydro-2H-chrysen-2-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
baruol

$$$$