Molecule

ID:133524

General Information
Structure
MolImage
Molecular Formula
C₅₅H₁₀₀O₆
Molecular Mass
857.3789
Exact Mass
856.75199092
Charge
0
InChI
InChI=1S/C55H100O6/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/h16,19,25-28,52H,4-15,17-18,20-24,29-51H2,1-3H3/b19-16-,27-25-,28-26-
InChIKey
KGLAHZTWGPHKFF-FBSASISJSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
19.616657
LogD (pH = 7.4)
19.616657
Log P
19.616657
Molar Refractivity
263.0441
Polarizability
103.651505
Polar Surface Area
78.9
Rotatable Bonds
51
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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