Mrv0541 04041302132D          

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M  END
> <DATABASE_ID>
CHEM026986

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCC\C=C/CC\C=C/CC\C=C/CCCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-34-32-33(2)37-35(34)36/h14-15,18-19,22-23,32-33H,3-13,16-17,20-21,24-31H2,1-2H3/b15-14-,19-18-,23-22-

> <INCHI_KEY>
GTXRLWWQVRDMLK-VCHJKVOASA-N

> <FORMULA>
C35H60O2

> <MOLECULAR_WEIGHT>
512.8497

> <EXACT_MASS>
512.459331164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
68.2659656512549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
13.155467417666669

> <ALOGPS_LOGS>
-7.83

> <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>
166.8021

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.64e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-[(9Z,13Z,17Z)-triaconta-9,13,17-trien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chatenaytrienin 2

> <CAS>
206131-74-0

$$$$