Molecule

ID:4071

General Information
Structure
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Molecular Formula
C₅₂H₈₈N₂O₄₀
Molecular Mass
1381.24452
Exact Mass
1380.49133563
Charge
0
InChI
InChI=1S/C52H88N2O40/c1-12(62)53-14-10-80-20(8-60)40(24(14)64)89-46-23(54-13(2)63)31(71)41(21(9-61)87-46)90-50-39(79)43(30(70)22(88-50)11-81-47-38(78)42(29(69)19(7-59)82-47)91-48-36(76)32(72)25(65)15(3-55)83-48)92-51-45(35(75)28(68)17(5-57)85-51)94-52-44(34(74)27(67)18(6-58)86-52)93-49-37(77)33(73)26(66)16(4-56)84-49/h14-52,55-61,64-79H,3-11H2,1-2H3,(H,53,62)(H,54,63)/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48+,49+,50+,51+,52+/m0/s1
InChIKey
JGGLZQUGOKVDGS-VYTIMWRQSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC[C@@H]([C@H]2O)NC(=O)C)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)[C@@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2NC(=O)C)[C@@H]1O
Calculated Properties
JChem
Acid pKa
11.556896
H Acceptors
40
H Donor
25
LogD (pH = 5.5)
-15.5402355
LogD (pH = 7.4)
-15.540264
Log P
-15.5402355
Molar Refractivity
283.9892
Polarizability
119.62608
Polar Surface Area
661.94
Rotatable Bonds
24
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.22
LOG S
-0.72
Solubility (Water)
2.62e+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
No Data Available
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Molecule Details
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References
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Bioactivity
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