Molecule

ID:135094

General Information
Structure
MolImage
Molecular Formula
C₅₁H₉₈O₆
Molecular Mass
813.27614903
Exact Mass
812.75646988
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/i43+1,44+1,45+1,49+1,50+1,51+1
InChIKey
PVNIQBQSYATKKL-OBPKJVBCSA-N
Canonic Smiles
CCCCCCCCCCCCCC[13CH2][13C](=O)OC(CO[13C](=O)[13CH2]CCCCCCCCCCCCCC)CO[13C](=O)[13CH2]CCCCCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCCCC[13CH2][13C](=O)OCC(CO[13C](=O)[13CH2]CCCCCCCCCCCCCC)O[13C](=O)[13CH2]CCCCCCCCCCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
18.924149
LogD (pH = 7.4)
18.924149
Log P
18.924149
Molar Refractivity
241.2903
Polarizability
96.9837
Polar Surface Area
78.9
Rotatable Bonds
50
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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