Molecule

ID:76095

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁NO₁₁
Molecular Mass
473.47094
Exact Mass
473.18971082
Charge
0
InChI
InChI=1S/C21H31NO11/c1-10(25)22-14-19(33-21-18(29)17(28)15(26)12(7-23)32-21)16(27)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12-,13-,14-,15+,16+,17+,18-,19-,20+,21+/m1/s1
InChIKey
MYDRTQFLXCNCAG-YOADDMFFSA-N
Canonic Smiles
OC[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.62
LogD (pH = 5.5)
-2.62
Log P
-2.62
Rotatable Bonds
8
H Donor
7
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
11.94
Polar Surface Area
187.40
Polarizability
46.68
Molar Refractivity
108.80
LOG S
-1.42
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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