Mrv0541 05061305472D          

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M  END
> <DATABASE_ID>
CHEM025154

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC\C=C/CCC(O)C(O)CCCCCCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H64O4/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33(36)34(37)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)39-35(32)38/h19,22,30-31,33-34,36-37H,3-18,20-21,23-29H2,1-2H3/b22-19-

> <INCHI_KEY>
GFUJWCRMULHYHE-QOCHGBHMSA-N

> <FORMULA>
C35H64O4

> <MOLECULAR_WEIGHT>
548.8803

> <EXACT_MASS>
548.480460536

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.75180166518734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(17Z)-13,14-dihydroxytriacont-17-en-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
9.75

> <JCHEM_LOGP>
11.417688597000001

> <ALOGPS_LOGS>
-6.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.939105258076093

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.878303490097814

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1442581910954512

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
167.59990000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(17Z)-13,14-dihydroxytriacont-17-en-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cohibin A

> <CAS>
189508-31-4

$$$$