Mrv0541 05061312152D          

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M  END
> <DATABASE_ID>
CHEM034062

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC\C=C/CCC1OC1CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19-

> <INCHI_KEY>
BUQYQSMGNYBXDM-QOCHGBHMSA-N

> <FORMULA>
C35H62O3

> <MOLECULAR_WEIGHT>
530.865

> <EXACT_MASS>
530.46989585

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
71.33405561856874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(12-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}dodecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
12.579392169333335

> <ALOGPS_LOGS>
-7.64

> <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>
164.0898

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epoxymurin-A

> <JCHEM_VEBER_RULE>
0

> <NAME>
Epoxymurin A

> <CAS>
151484-64-9

$$$$