Molecule

ID:130950

General Information
Structure
MolImage
Molecular Formula
C₄₆H₆₈NO₈P
Molecular Mass
794.007781
Exact Mass
793.46825477
Charge
0
InChI
InChI=1S/C46H68NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-25-43(48)52-35-41(36-54-56(50,51)53-34-33-47(2,3)4)55-44(49)26-20-17-18-22-37-27-28-40-30-29-38-23-21-24-39-31-32-42(37)46(40)45(38)39/h21,23-24,27-32,41H,5-20,22,25-26,33-36H2,1-4H3
InChIKey
YUSSRHTYLXAJFX-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCc1ccc2ccc3cccc4c3c2c1cc4
Calculated Properties
JChem
Acid pKa
1.8550572
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
9.5806675
LogD (pH = 7.4)
9.580764
Log P
7.557164
Molar Refractivity
235.2157
Polarizability
92.58151
Polar Surface Area
111.19
Rotatable Bonds
32
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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