Mrv1652303032021532D          

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   13.1019   -7.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9223   -7.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0064170

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C50H84O3/c1-8-9-18-24-41-35-39(5)47(52-41)25-19-16-14-12-10-11-13-15-17-20-26-48(51)53-42-31-33-49(6)40(36-42)27-28-43-45-30-29-44(38(4)23-21-22-37(2)3)50(45,7)34-32-46(43)49/h27,35,37-38,42-46H,8-26,28-34,36H2,1-7H3

> <INCHI_KEY>
UHOBLEHHPUMPEW-UHFFFAOYSA-N

> <FORMULA>
C50H84O3

> <MOLECULAR_WEIGHT>
733.2002

> <EXACT_MASS>
732.642046554

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.88551675321821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

> <ALOGPS_LOGP>
10.45

> <JCHEM_LOGP>
15.752159862000003

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6701486394744096

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
226.16370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064170

> <GENERIC_NAME>
CE(MonoMe(13,5))

$$$$