Molecule

ID:132494

General Information
Structure
MolImage
Molecular Formula
C₄₈H₈₀O₄₀
Molecular Mass
1297.1248
Exact Mass
1296.42258736
Charge
0
InChI
InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61)86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53)76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,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-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m1/s1
InChIKey
GDSRMADSINPKSL-HSEONFRVSA-N
Canonic Smiles
OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO
Isomeric Smiles
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H](O2)[C@@H]([C@H]1O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O
Calculated Properties
JChem
Acid pKa
11.469594
H Acceptors
40
H Donor
24
LogD (pH = 5.5)
-14.166686
LogD (pH = 7.4)
-14.166722
Log P
-14.166685
Molar Refractivity
259.3064
Polarizability
110.51563
Polar Surface Area
633.2
Rotatable Bonds
8
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
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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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