Molecule

ID:131588

General Information
Structure
MolImage
Molecular Formula
C₅₇H₁₀₄O₆
Molecular Mass
885.43206
Exact Mass
884.78329105
Charge
0
InChI
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/b28-25-,29-26-,30-27-
InChIKey
PHYFQTYBJUILEZ-IUPFWZBJSA-N
Canonic Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
20.51
LogD (pH = 5.5)
20.51
Log P
20.51
Rotatable Bonds
53
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
-6.57
Polar Surface Area
78.90
Polarizability
117.62
Molar Refractivity
272.25
LOG S
-20.74
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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