Mrv0541 02231220212D          

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M  END
> <DATABASE_ID>
BMDB0005189

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(=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/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

> <INCHI_KEY>
BNQAKMBVXYXXED-XZMNDPPTSA-N

> <FORMULA>
C45H78O2

> <MOLECULAR_WEIGHT>
651.0996

> <EXACT_MASS>
650.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
87.46890912459983

> <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 (11Z)-octadec-11-enoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
14.561158606333336

> <ALOGPS_LOGS>
-8.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
204.5265

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-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 (11Z)-octadec-11-enoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005189

> <GENERIC_NAME>
CE(18:1(11Z))

> <SYNONYMS>
1-vaccenoyl-cholesterol; 18:1(11Z) Cholesterol ester; CE(18:1); CE(18:1/0:0); CE(18:1n7/0:0); CE(18:1w7/0:0); cholest-5-en-3beta-yl (11Z-octadecenoate; cholest-5-en-3beta-yl (11Z-octadecenoate); cholest-5-en-3beta-yl (11Z-octadecenoic acid; cholesterol 1-(11Z-octadecenoate; cholesterol 1-(11Z-octadecenoate); cholesterol 1-(11Z-octadecenoic acid; cholesterol 1-(11Z-octadecenoic acid); cholesterol 1-vaccenoate; cholesterol 1-vaccenoic acid; Cholesterol Ester(18:1); Cholesterol Ester(18:1/0:0); Cholesterol Ester(18:1n7/0:0); Cholesterol Ester(18:1w7/0:0); cholesteryl 1-(11Z-octadecenoate; cholesteryl 1-(11Z-octadecenoate); cholesteryl 1-(11Z-octadecenoic acid; cholesteryl 1-(11Z-octadecenoic acid); cholesteryl 1-vaccenoate; cholesteryl 1-vaccenoic acid

$$$$