Mrv1652306031609202D          

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M  END
> <DATABASE_ID>
CHEM011814

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=C(O)C=CC(=C1)C(C)(CC(=O)OCCOC(=O)CC(C)(C1=CC(=C(O)C=C1)C(C)(C)C)C1=CC(=C(O)C=C1)C(C)(C)C)C1=CC(=C(O)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H66O8/c1-45(2,3)35-25-31(15-19-39(35)51)49(13,32-16-20-40(52)36(26-32)46(4,5)6)29-43(55)57-23-24-58-44(56)30-50(14,33-17-21-41(53)37(27-33)47(7,8)9)34-18-22-42(54)38(28-34)48(10,11)12/h15-22,25-28,51-54H,23-24,29-30H2,1-14H3

> <INCHI_KEY>
JOWXNCPELQZFHF-UHFFFAOYSA-N

> <FORMULA>
C50H66O8

> <MOLECULAR_WEIGHT>
795.07

> <EXACT_MASS>
794.475769085

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.61543544027161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

> <ALOGPS_LOGP>
8.39

> <JCHEM_LOGP>
12.639092883333332

> <ALOGPS_LOGS>
-7.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.94117189821815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.515203158874655

> <JCHEM_PKA_STRONGEST_BASIC>
-5.520634862930524

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
253.31580000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoyl]oxy}ethyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenepropanoic acid, 3-(1,1-dimethylethyl)-.beta.-[3-(1,1-d imethylethyl)-4-hydroxyphenyl]-4-h ydroxy-.beta.-methyl-, 1,1'-(1,2-ethanediyl) ester

> <CAS>
32509-66-3

> <SYNONYMS>
ethylene bis[3,3-bis(3-tert-butyl-4-hydroxyphenyl)butyrate]

$$$$