Molecule

ID:134410

General Information
Structure
MolImage
Molecular Formula
C₄₄H₈₂NO₇P
Molecular Mass
768.098141
Exact Mass
767.5828906
Charge
0
InChI
InChI=1S/C44H82NO7P/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/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3/b16-14-,22-20-,25-24-,31-29-
InChIKey
DUUSFCFZBREELS-LXDDVLOTSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCOCC(OC(=O)CCC/C=C\C/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)CCC/C=C\C/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)
10.848683
LogD (pH = 7.4)
10.84878
Log P
8.82518
Molar Refractivity
238.9809
Polarizability
88.71291
Polar Surface Area
94.12
Rotatable Bonds
40
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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