Molecule

ID:136343

General Information
Structure
MolImage
Molecular Formula
C₄₃H₈₂NO₈P
Molecular Mass
772.086841
Exact Mass
771.57780522
Charge
0
InChI
InChI=1S/C43H82NO8P/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/h14,16,20,22,41H,6-13,15,17-19,21,23-40H2,1-5H3
InChIKey
ZSKWZJYUVZYDQU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)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/C/C=C/CCCCC)C
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
10.747163
LogD (pH = 7.4)
10.747259
Log P
8.7236595
Molar Refractivity
231.9013
Polarizability
87.42447
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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