Mrv0541 05061306132D          

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M  END
> <DATABASE_ID>
CHEM026731

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H64O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-36-34-35(2)39-37(36)38/h12-13,16-17,20-21,34-35H,3-11,14-15,18-19,22-33H2,1-2H3/b13-12-,17-16+,21-20+

> <INCHI_KEY>
BOWRZSGIKPRYCT-FEBUJWIGSA-N

> <FORMULA>
C37H64O2

> <MOLECULAR_WEIGHT>
540.9029

> <EXACT_MASS>
540.490631292

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.89165839928313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.85

> <JCHEM_LOGP>
14.044604747666666

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115322232239539

> <JCHEM_PKA_STRONGEST_BASIC>
-6.879887748924184

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
176.00410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(13E,17E,21Z)-dotriaconta-13,17,21-trien-1-yl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chatenaytrienin 4

> <CAS>
206131-76-2

$$$$