Molecule

ID:2164

General Information
Structure
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Molecular Formula
C₃₁H₄₆O₁₉S₂
Molecular Mass
786.81554
Exact Mass
786.20747125
Charge
0
InChI
InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1
InChIKey
CYBVQIBJEFQVPD-GWDNDVLHSA-N
Canonic Smiles
OOC[C@@H]1O[C@H](O[C@H]2CC(C(=O)O)(C(=O)O)[C@H]3[C@@](C2)(C)[C@H]2CC[C@H]4C[C@@]2(CC3)[C@@H](O)C4=C)[C@@H]([C@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CC(C)C
Isomeric Smiles
CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@H]4CC[C@H]5C[C@@]4(CC[C@H]3C(C2)(C(=O)O)C(=O)O)[C@@H](O)C5=C)O[C@@H](COO)[C@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.3183782
H Acceptors
16
H Donor
6
LogD (pH = 5.5)
-5.6166463
LogD (pH = 7.4)
-7.598823
Log P
-1.545624
Molar Refractivity
168.7869
Polarizability
70.42246
Polar Surface Area
296.25
Rotatable Bonds
14
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.38
LOG S
-2.56
Solubility (Water)
2.17e+00 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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