Mrv0541 02241210512D          

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    0.6432   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310    0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9057    1.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2623    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB001387

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)CCCC(C)C1CCC2=C3CCC4C(C)C(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-23,25-26,29H,7-17H2,1-6H3

> <INCHI_KEY>
UIPYFONRKZTOIY-UHFFFAOYSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.811141632735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <ALOGPS_LOGP>
6.67

> <JCHEM_LOGP>
7.434204032333334

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892587320281507

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961823061088687

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.82149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-10-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001387

> <GENERIC_NAME>
(3beta,4alpha,5alpha)-4-Methyl-8(14)-cholesten-3-ol

$$$$