Molecule
ID:133936
General Information
Molecular Formula
C₄₄H₈₄NO₇P
Molecular Mass
770.114021
Exact Mass
769.59854066
Charge
0
InChI
InChI=1S/C44H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,43H,6-13,15,17-19,21,23,26-42H2,1-5H3/b16-14-,22-20-,25-24-
InChIKey
VYKSGWCIVDQIQR-GBDFTIALSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCOCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
Calculated Properties
JChem
Acid pKa
1.8550607
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
11.210606
LogD (pH = 7.4)
11.210702
Log P
9.187101
Molar Refractivity
237.8643
Polarizability
88.953224
Polar Surface Area
94.12
Rotatable Bonds
41
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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