Mrv1652306031609042D          

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M  END
> <DATABASE_ID>
CHEM010591

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)=C(CC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)C(C)=C1CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H78O3/c1-31-37(22-34-25-40(49(4,5)6)46(55)41(26-34)50(7,8)9)32(2)39(24-36-29-44(53(16,17)18)48(57)45(30-36)54(19,20)21)33(3)38(31)23-35-27-42(51(10,11)12)47(56)43(28-35)52(13,14)15/h25-30,55-57H,22-24H2,1-21H3

> <INCHI_KEY>
VSAWBBYYMBQKIK-UHFFFAOYSA-N

> <FORMULA>
C54H78O3

> <MOLECULAR_WEIGHT>
775.215

> <EXACT_MASS>
774.595096372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
94.71162099881977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({3,5-bis[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl}methyl)-2,6-di-tert-butylphenol

> <ALOGPS_LOGP>
9.37

> <JCHEM_LOGP>
18.148533723999996

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.38297959229696

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.905858323250866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.577396357121896

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
248.33130000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.86e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanox 330

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 4,4',4'-[(2,4,6-Trimethyl-1,3,5-Benzenet

> <CAS>
1709-70-2

> <SYNONYMS>
3,3',3'',5,5',5''-hexa-tert-butyl-α,α',α''-(mesitylene-2,4,6-triyl)tri-p-cresol

$$$$