Mrv0541 02241222252D          

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M  END
> <DATABASE_ID>
YMDB00553

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCC\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/C46H78O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-42(47)48-41-31-32-44(7)38-30-34-45(8)37(36(4)25-23-24-35(2)3)29-33-46(45,9)39(38)27-28-40(44)43(41,5)6/h15-16,24,36-37,40-41H,10-14,17-23,25-34H2,1-9H3/b16-15-/t36-,37-,40+,41+,44-,45-,46+/m1/s1

> <INCHI_KEY>
ZQYLHZCSMYSLQS-MMTWXXDWSA-N

> <FORMULA>
C46H78O2

> <MOLECULAR_WEIGHT>
663.1103

> <EXACT_MASS>
662.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
87.77643045463824

> <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)-hexadec-9-enoate

> <ALOGPS_LOGP>
10.88

> <JCHEM_LOGP>
14.265804766666665

> <ALOGPS_LOGS>
-7.45

> <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>
209.2527

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lanosteryl palmitoleate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00553

> <GENERIC_NAME>
lanosteryl palmitoleate

$$$$