Molecule

ID:2052

General Information
Structure
MolImage
Molecular Formula
C₄₂H₈₀NO₈P
Molecular Mass
758.060261
Exact Mass
757.56215516
Charge
0
InChI
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3/b16-14+,21-20+/t40-/m0/s1
InChIKey
JLPULHDHAOZNQI-GSZNELEDSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
10.302594
LogD (pH = 7.4)
10.3026905
Log P
8.27909
Molar Refractivity
227.3003
Polarizability
85.58359
Polar Surface Area
111.19
Rotatable Bonds
40
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.48
LOG S
-7.51
Solubility (Water)
2.53e-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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