Molecule

ID:2087

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₆O₁₂
Molecular Mass
468.49264
Exact Mass
468.22067659
Charge
0
InChI
InChI=1S/C20H36O12/c1-2-3-4-5-6-7-13(24)30-17-14(25)11(8-21)29-19(16(17)27)32-20(10-23)18(28)15(26)12(9-22)31-20/h11-12,14-19,21-23,25-28H,2-10H2,1H3/t11-,12-,14-,15-,16-,17+,18+,19+,20+/m0/s1
InChIKey
NMVDZWILYFXVBZ-GKXIIZDWSA-N
Canonic Smiles
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]([C@H]1O)O[C@@]1(CO)O[C@H]([C@@H]([C@H]1O)O)CO
Isomeric Smiles
CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.860038
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-1.1643306
LogD (pH = 7.4)
-1.1643454
Log P
-1.1643304
Molar Refractivity
105.5575
Polarizability
43.656715
Polar Surface Area
195.6
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.79
LOG S
-1.44
Solubility (Water)
1.69e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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