Molecule

ID:133493

General Information
Structure
MolImage
Molecular Formula
C₅₄H₁₀₄O₁₀
Molecular Mass
913.39756
Exact Mass
912.76294953
Charge
0
InChI
InChI=1S/2C27H52O5/c1-3-5-7-9-11-13-15-17-19-21-26(29)31-23-25(28)24-32-27(30)22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-26(29)31-24-25(23-28)32-27(30)22-20-18-16-14-12-10-8-6-4-2/h2*25,28H,3-24H2,1-2H3
InChIKey
RURSPNRVQHSFCU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)CO.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
Isomeric Smiles
CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC.CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)O
Calculated Properties
JChem
Acid pKa
14.577784
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
8.446545
LogD (pH = 7.4)
8.446545
Log P
8.446545
Molar Refractivity
130.8909
Polarizability
52.60437
Polar Surface Area
72.83
Rotatable Bonds
52
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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