Mrv1572004251606052D          

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M  END
> <DATABASE_ID>
CHEM009393

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(C1=CC(C2CCCCC2)=C(O)C=C1C)C1=CC(C2CCCCC2)=C(O)C=C1C)C1=CC(C2CCCCC2)=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3

> <INCHI_KEY>
PRMDDINQJXOMDC-UHFFFAOYSA-N

> <FORMULA>
C43H58O3

> <MOLECULAR_WEIGHT>
622.934

> <EXACT_MASS>
622.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.56118872853733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
13.636555270333336

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.695880461511681

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.20992988569011

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202361829178753

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
193.83050000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 4,4',4''-(1-methyl-1-propanyl-3-ylidene)tris[2-cyclohexyl-5-methyl-

> <CAS>
111850-25-0

$$$$