Molecule

ID:6051

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₀O₈
Molecular Mass
432.5482
Exact Mass
432.27231824
Charge
0
InChI
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1
InChIKey
XWTWKBKNEMLBKW-KCWNHAIFSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
Isomeric Smiles
C(=O)(CCCCCCCCCCCCCCC)OC[C@@H]([C@H](/C(=C(\C(=O)O)/O)/O)O)O
Calculated Properties
JChem
Acid pKa
3.034597
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
1.6367133
LogD (pH = 7.4)
-0.3187723
Log P
4.1096907
Molar Refractivity
114.1157
Polarizability
44.841732
Polar Surface Area
144.52
Rotatable Bonds
20
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.39
LOG S
-4.57
Solubility (Water)
1.18e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation