Molecule

ID:104277

General Information
Structure
MolImage
Molecular Formula
C₃₆H₆₂O₃₁
Molecular Mass
990.85888
Exact Mass
990.3275052
Charge
0
InChI
InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/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-/m1/s1
InChIKey
OCIBBXPLUVYKCH-QXVNYKTNSA-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)O[C@@H]2[C@@H](CO)O[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[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)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O
Isomeric Smiles
O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@H](O[C@H](O[C@@H]3[C@H](O[C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO)O[C@@H]1CO)[C@H]1O[C@@H]([C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-11.79
LogD (pH = 5.5)
-11.79
Log P
-11.79
Rotatable Bonds
16
H Donor
20
H Acceptors
31
Lipinski's Rule of Five
false
Acid pKa
11.15
Polar Surface Area
506.13
Polarizability
92.48
Molar Refractivity
197.99
LOG S
4.29
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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