Mrv1652303032021532D          

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M  END
> <DATABASE_ID>
BMDB0064165

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC1=C(C)C(C)=C(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H86O3/c1-9-10-19-25-47-39(5)40(6)48(54-47)26-20-17-15-13-11-12-14-16-18-21-27-49(52)53-42-32-34-50(7)41(36-42)28-29-43-45-31-30-44(38(4)24-22-23-37(2)3)51(45,8)35-33-46(43)50/h28,37-38,42-46H,9-27,29-36H2,1-8H3

> <INCHI_KEY>
ADQOGFYBAPVIFH-UHFFFAOYSA-N

> <FORMULA>
C51H86O3

> <MOLECULAR_WEIGHT>
747.2267

> <EXACT_MASS>
746.657696618

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
99.18380977846766

> <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-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <ALOGPS_LOGP>
10.41

> <JCHEM_LOGP>
16.26558125133333

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5779241108929813

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
231.20490000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-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-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0064165

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

$$$$