Mrv1652306031609242D          

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M  END
> <DATABASE_ID>
CHEM013261

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H72N2O5/c1-18-19-20-42(34(46)48-29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3

> <INCHI_KEY>
FLPKSBDJMLUTEX-UHFFFAOYSA-N

> <FORMULA>
C42H72N2O5

> <MOLECULAR_WEIGHT>
685.047

> <EXACT_MASS>
684.544123426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
82.88085110599923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]propanedioate

> <ALOGPS_LOGP>
7.79

> <JCHEM_LOGP>
9.105988264624228

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.85214149021225

> <JCHEM_PKA_STRONGEST_BASIC>
10.089194655634554

> <JCHEM_POLAR_SURFACE_AREA>
79.31

> <JCHEM_REFRACTIVITY>
202.5434

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]propanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanedioic acid, [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butyl-, bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester

> <CAS>
63843-89-0

> <SYNONYMS>
bis(1,2,2,6,6-pentamethyl-4-piperidyl) [[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methyl]butylmalonate

$$$$