Mrv0541 05061310572D          

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M  END
> <DATABASE_ID>
CHEM032560

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+

> <INCHI_KEY>
ZREKAWAROKJCRC-NFSLGCCLSA-N

> <FORMULA>
C41H72O3

> <MOLECULAR_WEIGHT>
613.0086

> <EXACT_MASS>
612.54814617

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
84.91760362978006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
11.11

> <JCHEM_LOGP>
15.983569962333334

> <ALOGPS_LOGS>
-7.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398661260312757

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9547309780583015

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
192.51149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.76e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dotriacontyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Randilongin

> <CAS>
92533-57-8

$$$$