Molecule

ID:2888

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(23)29-9-12-15(25)18(28)20(10-22,31-12)32-19-17(27)16(26)14(24)11(8-21)30-19/h11-12,14-19,21-22,24-28H,2-10H2,1H3/t11-,12-,14-,15-,16+,17-,18+,19+,20-/m0/s1
InChIKey
AWSYOWHJNGZJGU-WPZSKCEQSA-N
Canonic Smiles
CCCCCCCC(=O)OC[C@@H]1O[C@@]([C@@H]([C@H]1O)O)(CO)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
CCCCCCCC(=O)OC[C@@H]1O[C@@](CO)(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.841928
H Acceptors
11
H Donor
7
LogD (pH = 5.5)
-1.1643306
LogD (pH = 7.4)
-1.1643461
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
-0.66
LOG S
-1.56
Solubility (Water)
1.29e+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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