Molecule

ID:3795

General Information
Structure
MolImage
Molecular Formula
C₄₄H₈₈NO₈P
Molecular Mass
790.145181
Exact Mass
789.62475541
Charge
0
InChI
InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m0/s1
InChIKey
NRJAVPSFFCBXDT-WBCKFURZSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
11.915575
LogD (pH = 7.4)
11.915671
Log P
9.892071
Molar Refractivity
234.2691
Polarizability
89.74931
Polar Surface Area
111.19
Rotatable Bonds
44
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.83
LOG S
-7.45
Solubility (Water)
2.96e-05 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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