Mrv0541 05061311222D          

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M  END
> <DATABASE_ID>
CHEM033061

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC1=CC(=O)C2=C(O)C=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H74O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-38-35-40(44)43-41(45)36-39(46-2)37-42(43)47-38/h35-37,45H,3-34H2,1-2H3

> <INCHI_KEY>
VCUFPKRXFVNKKD-UHFFFAOYSA-N

> <FORMULA>
C43H74O4

> <MOLECULAR_WEIGHT>
655.0453

> <EXACT_MASS>
654.558710856

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
88.92041383446993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-7-methoxy-2-tritriacontyl-4H-chromen-4-one

> <ALOGPS_LOGP>
11.12

> <JCHEM_LOGP>
16.364467691999998

> <ALOGPS_LOGS>
-7.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.930483628044016

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.581613297244637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7381711471629115

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
202.70629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.33e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-7-methoxy-2-tritriacontylchromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxy-7-methoxy-2-tritriacontyl-4H-1-benzopyran-4-one

> <CAS>
144049-68-3

$$$$