Mrv0541 02241222242D          

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M  END
> <DATABASE_ID>
YMDB00542

> <DATABASE_NAME>
YMDB

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@]4([H])CC[C@]([H])([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]4(C)CC[C@]23[H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H76O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h15-16,24-27,35-37,39,41-43H,8-14,17-23,28-34H2,1-7H3/b16-15-,25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1

> <INCHI_KEY>
VVZNLLXLOKRQPH-NZIRWOIASA-N

> <FORMULA>
C46H76O2

> <MOLECULAR_WEIGHT>
661.0944

> <EXACT_MASS>
660.584531676

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
86.2539288679234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.93

> <JCHEM_LOGP>
14.080676564666668

> <ALOGPS_LOGS>
-7.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198905878133

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
211.0417

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosteryl oleate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00542

> <GENERIC_NAME>
ergosteryl oleate

$$$$