Mrv0541 05061306132D          

 37 37  0  0  0  0            999 V2000
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  -12.9948    8.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5659    8.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8514    7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1370    8.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026733

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCC\C=C\CC\C=C\CC\C=C/CCCCCCCCCCC1=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/h12-13,16-17,20-21,32-33H,3-11,14-15,18-19,22-31H2,1-2H3/b13-12+,17-16+,21-20-

> <INCHI_KEY>
BALJQQWVUSFUJC-JPPMZZIVSA-N

> <FORMULA>
C35H60O2

> <MOLECULAR_WEIGHT>
512.8497

> <EXACT_MASS>
512.459331164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
69.31350741530782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-[(11Z,15E,19E)-triaconta-11,15,19-trien-1-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
10.60

> <JCHEM_LOGP>
13.155467417666669

> <ALOGPS_LOGS>
-7.82

> <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>
166.80210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-[(11Z,15E,19E)-triaconta-11,15,19-trien-1-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Chatenaytrienin 1

> <CAS>
206131-73-9

$$$$