Molecule

ID:130967

General Information
Structure
MolImage
Molecular Formula
C₅₃H₁₀₇N₂O₉P
Molecular Mass
947.398441
Exact Mass
946.77141964
Charge
0
InChI
InChI=1S/C53H104NO9P.H3N/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(55)54-46-47-61-64(58,59)62-49-50(63-53(57)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)48-60-52(56)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2;/h50H,4-49H2,1-3H3,(H,54,55)(H,58,59);1H3/t50-;/m1./s1
InChIKey
CREASFJXMVEMCZ-VDKVIGKMSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(OCCNC(=O)CCCCCCCCCCCCCCC)O)COC(=O)CCCCCCCCCCCCCCC.N
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.N
Calculated Properties
JChem
Acid pKa
1.90633
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
15.408188
LogD (pH = 7.4)
15.383209
Log P
17.75928
Molar Refractivity
264.8876
Polarizability
106.17796
Polar Surface Area
137.46
Rotatable Bonds
54
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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