Mrv0541 02231220492D          

 51 54  0  0  1  0            999 V2000
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   19.9845   -4.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5991   -3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.4700   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -8.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4744   -7.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0006727

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=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/C49H88O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-47(50)51-42-34-36-48(5)41(38-42)30-31-43-45-33-32-44(40(4)28-26-27-39(2)3)49(45,6)37-35-46(43)48/h30,39-40,42-46H,7-29,31-38H2,1-6H3/t40-,42+,43?,44?,45?,46?,48+,49-/m1/s1

> <INCHI_KEY>
WBOQXYUYHINMOC-KNEWWSHNSA-N

> <FORMULA>
C49H88O2

> <MOLECULAR_WEIGHT>
709.2218

> <EXACT_MASS>
708.67843206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
97.65683984675708

> <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 docosanoate

> <ALOGPS_LOGP>
11.10

> <JCHEM_LOGP>
16.701354923

> <ALOGPS_LOGS>
-7.95

> <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>
221.8139

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-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 docosanoate

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006727

> <GENERIC_NAME>
CE(22:0)

> <SYNONYMS>
1-behenoyl-cholesterol; 22:0 cholesterol ester; 3beta-Hydroxy-5-cholestene 3-docosanoate; 3beta-Hydroxy-5-cholestene 3-docosanoic acid; 5-Cholesten-3beta-ol 3-docosanoate; 5-Cholesten-3beta-ol 3-docosanoic acid; CE(22:0); CE(22:0/0:0); cholest-5-en-3beta-yl docosanoate; cholest-5-en-3beta-yl docosanoic acid; cholesterol 1-behenoate; cholesterol 1-behenoic acid; cholesterol 1-docosanoate; cholesterol 1-docosanoic acid; Cholesterol Ester(22:0); Cholesterol Ester(22:0/0:0); cholesteryl 1-behenoate; cholesteryl 1-behenoic acid; cholesteryl 1-docosanoate; cholesteryl 1-docosanoic acid; Cholesteryl behenate; Cholesteryl behenic acid; Cholesteryl docosanoate; Cholesteryl docosanoic acid

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