Mrv0541 02241222242D          

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M  END
> <DATABASE_ID>
YMDB00546

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@]1(C)CC[C@]([H])([C@H](C)CCC=C(C)C)[C@@]1(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C48H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-44(49)50-43-33-34-46(7)40-32-36-47(8)39(38(4)27-25-26-37(2)3)31-35-48(47,9)41(40)29-30-42(46)45(43,5)6/h17-18,26,38-39,42-43H,10-16,19-25,27-36H2,1-9H3/b18-17-/t38-,39-,42+,43+,46-,47-,48+/m1/s1

> <INCHI_KEY>
DKYFEOWQCCNWLB-GYZZQDEESA-N

> <FORMULA>
C48H82O2

> <MOLECULAR_WEIGHT>
691.1635

> <EXACT_MASS>
690.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
92.28944530549569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
11.04

> <JCHEM_LOGP>
15.154942096666668

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705895821048

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
218.4547

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanosteryl oleate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00546

> <GENERIC_NAME>
lanosteryl oleate

> <SYNONYMS>
Lanosta-8,24-dien-3&beta;-yl (9Z)-octadec-9-enoate; Lanosta-8,24-dien-3&beta;-yl (9Z)-octadec-9-enoic acid; Lanosteryl oleic acid

$$$$