Molecule

ID:129586

General Information
Structure
MolImage
Molecular Formula
C₆₀H₁₁₄O₈
Molecular Mass
963.54236
Exact Mass
962.85137061
Charge
0
InChI
InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55?,59+,60-/m1/s1
InChIKey
IJCWFDPJFXGQBN-BIFNRIDTSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC([C@H]1OC[C@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
13.31137
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
20.862259
LogD (pH = 7.4)
20.862257
Log P
20.862259
Molar Refractivity
283.2737
Polarizability
114.12802
Polar Surface Area
108.36
Rotatable Bonds
56
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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