Mrv0541 05061304572D          

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M  END
> <DATABASE_ID>
CHEM023601

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O3/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-27-30-35-36(40-35)31-28-25-22-19-16-13-12-14-17-20-23-26-29-34-32-33(2)39-37(34)38/h21,24,32-33,35-36H,3-20,22-23,25-31H2,1-2H3/b24-21-

> <INCHI_KEY>
CQXDIWLWKUBMCF-FLFQWRMESA-N

> <FORMULA>
C37H66O3

> <MOLECULAR_WEIGHT>
558.9181

> <EXACT_MASS>
558.501195978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
75.39101562157921

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(14-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}tetradecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.74

> <JCHEM_LOGP>
13.468529499333334

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2017282866762695

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
173.2918

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(14-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}tetradecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epomusenin A

> <CAS>
178330-55-7

$$$$