Mrv1652306031608172D          

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M  END
> <DATABASE_ID>
CHEM044479

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(CCC(=O)OCCN2C(C)(C)CC(CC2(C)C)OC(=O)CCC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H71NO6/c1-40(2,3)32-23-29(24-33(38(32)49)41(4,5)6)17-19-36(47)51-22-21-46-44(13,14)27-31(28-45(46,15)16)52-37(48)20-18-30-25-34(42(7,8)9)39(50)35(26-30)43(10,11)12/h23-26,31,49-50H,17-22,27-28H2,1-16H3

> <INCHI_KEY>
SKMNWICOBCDSSQ-UHFFFAOYSA-N

> <FORMULA>
C45H71NO6

> <MOLECULAR_WEIGHT>
722.064

> <EXACT_MASS>
721.52813901

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.60985140410031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

> <ALOGPS_LOGP>
8.36

> <JCHEM_LOGP>
11.050140705765415

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.058311572387657

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.462655406715871

> <JCHEM_PKA_STRONGEST_BASIC>
8.921110737426309

> <JCHEM_POLAR_SURFACE_AREA>
96.30000000000001

> <JCHEM_REFRACTIVITY>
213.69290000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionyloxy]-1-[2-[3-(3,5-di-tert-butyl-4-hydrophenyl)propionyloxy]ethyl]-2,2,6,6-tetramethylpiperidine

> <CAS>
73754-27-5

$$$$