Molecule

ID:136409

General Information
Structure
Molecular Formula
C₄₂H₈₂NO₈P
Molecular Mass
761.06879584
Exact Mass
760.58116006
Charge
0
InChI
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/t40-/m1/s1/i1+1
InChIKey
WTJKGGKOPKCXLL-ZOYWJWPMSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCC[13CH3])COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/CCCCCCC[13CH3]
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
10.6645155
LogD (pH = 7.4)
10.664612
Log P
8.641012
Molar Refractivity
226.1837
Polarizability
85.82576
Polar Surface Area
111.19
Rotatable Bonds
41
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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