Molecule

ID:132027

General Information
Structure
MolImage
Molecular Formula
C₅₇H₁₀₈O₆
Molecular Mass
889.46382
Exact Mass
888.81459118
Charge
0
InChI
InChI=1S/C57H108O6/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/h25,28,54H,4-24,26-27,29-53H2,1-3H3/b28-25+
InChIKey
YFFIQXNTTVSKJC-AZPGRJICSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
21.229637
LogD (pH = 7.4)
21.229637
Log P
21.229637
Molar Refractivity
270.0129
Polarizability
107.81587
Polar Surface Area
78.9
Rotatable Bonds
55
Lipinski's Rule of Five
false
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
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References
Bioactivity
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