Mrv1572004221603462D          

 45 46  0  0  0  0            999 V2000
    3.5724  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8453   -9.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0203   -7.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8289  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1789  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 25 13  1  0  0  0  0
 25 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 14  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 27  2  0  0  0  0
 33 28  1  0  0  0  0
 34 29  2  0  0  0  0
 34 30  1  0  0  0  0
 35  1  1  0  0  0  0
 35  2  1  0  0  0  0
 35  3  1  0  0  0  0
 35 27  1  0  0  0  0
 36  4  1  0  0  0  0
 36  5  1  0  0  0  0
 36  6  1  0  0  0  0
 36 28  1  0  0  0  0
 37  7  1  0  0  0  0
 37  8  1  0  0  0  0
 37  9  1  0  0  0  0
 37 29  1  0  0  0  0
 38 10  1  0  0  0  0
 38 11  1  0  0  0  0
 38 12  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 17  1  0  0  0  0
 43 31  1  0  0  0  0
 44 18  1  0  0  0  0
 44 32  1  0  0  0  0
 45 19  1  0  0  0  0
 45 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012281

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)(C)C1=CC(CCC(=O)OCCSCCOC(=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/C38H58O6S/c1-35(2,3)27-21-25(22-28(33(27)41)36(4,5)6)13-15-31(39)43-17-19-45-20-18-44-32(40)16-14-26-23-29(37(7,8)9)34(42)30(24-26)38(10,11)12/h21-24,41-42H,13-20H2,1-12H3

> <INCHI_KEY>
VFBJXXJYHWLXRM-UHFFFAOYSA-N

> <FORMULA>
C38H58O6S

> <MOLECULAR_WEIGHT>
642.94

> <EXACT_MASS>
642.395410762

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.13913583337826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.87

> <JCHEM_LOGP>
10.337166858333333

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.05503686126242

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.452976869934458

> <JCHEM_PKA_STRONGEST_BASIC>
-5.081788510060346

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
187.45690000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, thiodi-2,1-ethanediyl ester

> <CAS>
41484-35-9

> <SYNONYMS>
2-[(2-{[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)sulfanyl]ethyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; thiodiethylene bis[3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate]; Thioethylene glycol bis(3,5-di-tert-butyl-4-hydroxyhydrocinnamate)

$$$$