Mrv0541 02241219182D          

 33 36  0  0  0  0            999 V2000
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    1.4027   -0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8973   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4027    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    1.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB001959

> <DATABASE_NAME>
foodb

> <SMILES>
CCC(CCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3

> <INCHI_KEY>
PBWOIPCULUXTNY-UHFFFAOYSA-N

> <FORMULA>
C31H52O2

> <MOLECULAR_WEIGHT>
456.7434

> <EXACT_MASS>
456.396730908

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
58.37616550001651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <ALOGPS_LOGP>
7.71

> <JCHEM_LOGP>
8.285602202333337

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003272146910708

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
138.9176

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001959

> <GENERIC_NAME>
beta-Sitosterol acetate

$$$$