Mrv0541 02241200522D          

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M  END
> <DATABASE_ID>
BMDB0010367

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h10-11,22,31-32,34-38H,7-9,12-21,23-30H2,1-6H3/b11-10-/t32-,34+,35?,36?,37?,38?,40+,41-/m1/s1

> <INCHI_KEY>
LAMGDJMPDNVWTB-GUIVWMAFSA-N

> <FORMULA>
C41H70O2

> <MOLECULAR_WEIGHT>
594.9933

> <EXACT_MASS>
594.537581484

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
78.92195244468817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z)-tetradec-9-enoate

> <ALOGPS_LOGP>
10.15

> <JCHEM_LOGP>
12.782883946333335

> <ALOGPS_LOGS>
-7.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
186.1225

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (9Z)-tetradec-9-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0010367

> <GENERIC_NAME>
CE(14:1(9Z))

$$$$