Molecule

ID:112600

General Information
Structure
MolImage
Molecular Formula
C₅₇H₁₀₄O₆
Molecular Mass
885.43206
Exact Mass
884.78329105
Charge
0
InChI
InChI=1S/C57H104O6/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/h34-39,54H,4-33,40-53H2,1-3H3
InChIKey
SEMJUQWPYRYUOY-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCC/C=C/CCCCC(=O)OC(COC(=O)CCCC/C=C/CCCCCCCCCCC)COC(=O)CCCC/C=C/CCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCC/C=C/CCCCC(=O)OCC(COC(=O)CCCC/C=C/CCCCCCCCCCC)OC(=O)CCCC/C=C/CCCCCCCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
20.505795
LogD (pH = 7.4)
20.505795
Log P
20.505795
Molar Refractivity
272.2461
Polarizability
107.34218
Polar Surface Area
78.9
Rotatable Bonds
53
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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