Molecule

ID:136342

General Information
Structure
Molecular Formula
C₄₃H₈₄NO₈P
Molecular Mass
774.102721
Exact Mass
773.59345528
Charge
0
InChI
InChI=1S/C43H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3
InChIKey
SXNXGNVZTLZDHE-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
C[N+](C)(CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC)C
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
11.109084
LogD (pH = 7.4)
11.10918
Log P
9.085581
Molar Refractivity
230.7847
Polarizability
87.66645
Polar Surface Area
111.19
Rotatable Bonds
42
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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