Mrv0541 02241218562D          

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M  END
> <DATABASE_ID>
CHEM030737

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC\C=C/CCC1OC1CCC1OC1CCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-23-26-33-35(40-33)28-29-36-34(41-36)27-24-21-18-15-14-16-19-22-25-32-30-31(2)39-37(32)38/h17,20,30-31,33-36H,3-16,18-19,21-29H2,1-2H3/b20-17-

> <INCHI_KEY>
KRQUGYHEWIVMJV-JZJYNLBNSA-N

> <FORMULA>
C37H64O4

> <MOLECULAR_WEIGHT>
572.9017

> <EXACT_MASS>
572.480460536

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
75.6542816494176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{10-[3-(2-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}ethyl)oxiran-2-yl]decyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.14

> <JCHEM_LOGP>
12.168610937666667

> <ALOGPS_LOGS>
-7.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-3.901125581348414

> <JCHEM_POLAR_SURFACE_AREA>
48.06

> <JCHEM_REFRACTIVITY>
172.81269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.00e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{10-[3-(2-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}ethyl)oxiran-2-yl]decyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Coronin

$$$$