Mrv1652306031608252D          

 33 32  0  0  0  0            999 V2000
   -3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3645   -2.4454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 13  5  1  0  0  0  0
 14  2  1  0  0  0  0
 14  6  1  0  0  0  0
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 16  4  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
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 21 11  1  0  0  0  0
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 25 20  2  0  0  0  0
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 29 12  1  0  0  0  0
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 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044622

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(S)CC(=O)OCC(COC(=O)CC(C)S)(COC(=O)CC(C)S)COC(=O)CC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O8S4/c1-13(30)5-17(22)26-9-21(10-27-18(23)6-14(2)31,11-28-19(24)7-15(3)32)12-29-20(25)8-16(4)33/h13-16,30-33H,5-12H2,1-4H3

> <INCHI_KEY>
VTLHIRNKQSFSJS-UHFFFAOYSA-N

> <FORMULA>
C21H36O8S4

> <MOLECULAR_WEIGHT>
544.75

> <EXACT_MASS>
544.129302815

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
57.28889714357806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-sulfanylbutanoyl)oxy]-2,2-bis({[(3-sulfanylbutanoyl)oxy]methyl})propyl 3-sulfanylbutanoate

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.9616397153333343

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.829880179887253

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.403911447614973

> <JCHEM_PKA_STRONGEST_BASIC>
-6.444412570464034

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
135.92649999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-sulfanylbutanoyl)oxy]-2,2-bis({[(3-sulfanylbutanoyl)oxy]methyl})propyl 3-sulfanylbutanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-[(3-sulfanylbutanoyl)oxy]-2,2-bis{[(3-sulfanylbutanoyl)oxy]methyl}propyl 3-sulfanylbutanoate

> <CAS>
31775-89-0

$$$$