Molecule

ID:102813

General Information
Structure
MolImage
Molecular Formula
C₅₇H₁₁₀O₆
Molecular Mass
891.4797
Exact Mass
890.83024124
Charge
0
InChI
InChI=1S/C57H110O6/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/h54H,4-53H2,1-3H3
InChIKey
DCXXMTOCNZCJGO-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
21.59
LogD (pH = 5.5)
21.59
Log P
21.59
Rotatable Bonds
56
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
-6.57
Polar Surface Area
78.90
Polarizability
122.26
Molar Refractivity
268.90
LOG S
-21.44
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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