Molecule

ID:134051

General Information
Structure
MolImage
Molecular Formula
C₅₅H₁₀₂O₆
Molecular Mass
859.39478
Exact Mass
858.76764098
Charge
0
InChI
InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h25-28,52H,4-24,29-51H2,1-3H3/b27-25+,28-26+
InChIKey
JFISYPWOVQNHLS-NBHCHVEOSA-N
Canonic Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C/CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
19.978579
LogD (pH = 7.4)
19.978579
Log P
19.978579
Molar Refractivity
261.9275
Polarizability
103.888466
Polar Surface Area
78.9
Rotatable Bonds
52
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
References
Bioactivity
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