Molecule

ID:130481

General Information
Structure
MolImage
Molecular Formula
C₅₁H₉₈O₆
Molecular Mass
807.32022
Exact Mass
806.73634086
Charge
0
InChI
InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3
InChIKey
PVNIQBQSYATKKL-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
Isomeric Smiles
O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Calculated Properties
JChem
LogD (pH = 7.4)
18.92
LogD (pH = 5.5)
18.92
Log P
18.92
Rotatable Bonds
50
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
false
Acid pKa
-6.57
Polar Surface Area
78.90
Polarizability
110.17
Molar Refractivity
241.29
LOG S
-19.17
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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