Molecule

ID:130492

General Information
Structure
MolImage
Molecular Formula
C₅₅H₈₂O₂₁S₂
Molecular Mass
1143.35698
Exact Mass
1142.47900164
Charge
0
InChI
InChI=1S/C55H82O21S2/c1-10-11-28(2)12-15-51(5,57)50-30(4)20-39-38(71-50)26-46-55(9,74-39)49(56)48-42(70-46)24-41-47(72-48)29(3)13-16-53(7)44(69-41)27-43-54(8,76-53)17-14-31-32(68-43)21-34-33(65-31)22-35-36(66-34)23-40-37(67-35)25-45(75-78(61,62)63)52(6,73-40)18-19-64-77(58,59)60/h10,12,15,29,31-50,56-57H,1-2,4,11,13-14,16-27H2,3,5-9H3,(H,58,59,60)(H,61,62,63)/t29-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,43-,44+,45-,46-,47+,48+,49+,50-,51+,52+,53-,54+,55-/m0/s1
InChIKey
HCYDZFJGUKMTQB-WMCQOOELSA-N
Canonic Smiles
C=CCC(=C)/C=C/C([C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCOS(=O)(=O)O)[C@H](C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@]7(O[C@@]6(C)CC[C@@H]([C@H]5O[C@H]4[C@H]([C@]3(O[C@H]2CC1=C)C)O)C)C)OS(=O)(=O)O)(O)C
Isomeric Smiles
O=S(=O)(O)O[C@H]1C[C@H]2O[C@H]3C[C@H]4O[C@H]5CC[C@]6(O[C@@]7(C)CC[C@H](C)[C@H]8O[C@@H]9[C@H](O[C@H]%10C[C@H]%11O[C@@H](C(=C)C[C@@H]%11O[C@]%10(C)[C@@H]9O)C(O)(/C=C/C(=C)CC=C)C)C[C@@H]8O[C@@H]7C[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C[C@@H]2O[C@]1(C)CCOS(=O)(=O)O)C
Calculated Properties
JChem
Acid pKa
-2.2791827
H Acceptors
19
H Donor
4
LogD (pH = 5.5)
-1.5347033
LogD (pH = 7.4)
-1.5347121
Log P
-0.43839133
Molar Refractivity
275.5946
Polarizability
112.89064
Polar Surface Area
269.19
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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