Molecule

ID:2896

General Information
Structure
MolImage
Molecular Formula
C₃₆H₆₂O₂₈S₃
Molecular Mass
1039.05568
Exact Mass
1038.25897434
Charge
0
InChI
InChI=1S/C36H62O28S3/c37-1-7-13(43)14(44)23(53)34(60-7)66-29-11(5-41)58-32(21(51)18(29)48)64-27-9(3-39)62-36(25(55)16(27)46)67-30-12(6-42)59-33(22(52)19(30)49)63-26-8(2-38)61-35(24(54)15(26)45)65-28-10(4-40)57-31(56)20(50)17(28)47/h7-56H,1-6H2/t7-,8+,9+,10-,11+,12+,13-,14+,15-,16-,17+,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
InChIKey
UMAYFXWVUSVOCQ-NDTPWSGCSA-N
Canonic Smiles
OC[C@H]1O[C@H](O[C@H]2[C@@H](CO)O[C@@H]([C@@H]([C@@H]2O)O)S[C@@H]2[C@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1S[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)S[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O)O)O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](S[C@H]2[C@@H](CO)O[C@H](O[C@H]3[C@@H](CO)O[C@H](S[C@H]4[C@@H](CO)O[C@H](O[C@H]5[C@@H](CO)O[C@H](S[C@@H]6[C@H](CO)O[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H]4O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.21718
H Acceptors
28
H Donor
20
LogD (pH = 5.5)
-10.853326
LogD (pH = 7.4)
-10.853391
Log P
-10.853325
Molar Refractivity
217.0423
Polarizability
91.06784
Polar Surface Area
478.44
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.85
LOG S
-0.63
Solubility (Water)
2.43e+02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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