Molecule

ID:132461

General Information
Structure
MolImage
Molecular Formula
C₃₆H₇₂NO₆P
Molecular Mass
645.933741
Exact Mass
645.50972566
Charge
0
InChI
InChI=1S/C36H72NO6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(39)37-34(33-43-44(40,41)42)35(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38H,3-28,30,32-33H2,1-2H3,(H,37,39)(H2,40,41,42)/b31-29+/t34-,35+/m0/s1
InChIKey
ZQQLMECVOXKFJK-NXCSZAMKSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)COP(=O)(O)O
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
Calculated Properties
JChem
LogD (pH = 7.4)
8.35
LogD (pH = 5.5)
9.23
Log P
11.63
Rotatable Bonds
34
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
false
Acid pKa
1.51
Polar Surface Area
116.09
Polarizability
82.05
Molar Refractivity
185.85
LOG S
-13.13
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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