Mrv0541 02231219442D          

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   20.2874  -18.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3240  -19.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0621  -16.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   16.8389  -19.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0003442

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCC)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O2/c1-7-8-12-30(33)34-25-17-19-31(5)24(21-25)13-14-26-28-16-15-27(23(4)11-9-10-22(2)3)32(28,6)20-18-29(26)31/h13,22-23,25-29H,7-12,14-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1

> <INCHI_KEY>
RWTQCZGAMKTBRV-PTHRTHQKSA-N

> <FORMULA>
C32H54O2

> <MOLECULAR_WEIGHT>
470.77

> <EXACT_MASS>
470.412380972

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
60.93731366873136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl pentanoate

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
9.143687618000001

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042196792783926

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
143.59689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cholesteryl valerate

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0003442

> <GENERIC_NAME>
CE(5:0)

> <SYNONYMS>
(3b)-Cholest-5-en-3-ol pentanoate; (3b)-Cholest-5-en-3-ol pentanoic acid; 5-Cholesten-3b-ol valerate; Cholest-5-en-3b-ol valerate; Cholesterol pentanoate; Cholesterol pentanoic acid; Cholesterol valerate; Cholesteryl n-valerate; Cholesteryl pentanoate; Cholesteryl pentanoic acid; Cholesteryl valerate; Valeric acid cholesteryl ester

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