(2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl octadecanoate

• ChemBase ID: 54747
• Molecular Formular: C29H46Cl2N2O6
• Molecular Mass: 589.59134
• Monoisotopic Mass: 588.27329256
• SMILES: [N+](=O)(c1ccc([C@H]([C@H](NC(=O)C(Cl)Cl)COC(=O)CCCCCCCCCCCCCCCCC)O)cc1)[O-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
• InChI: InChI=1S/C29H46Cl2N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(34)39-22-25(32-29(36)28(30)31)27(35)23-18-20-24(21-19-23)33(37)38/h18-21,25,27-28,35H,2-17,22H2,1H3,(H,32,36)/t25-,27-/m1/s1
• InChIKey: IDWDXHQLOMJDRU-XNMGPUDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl octadecanoate
• IUPAC Traditional name: (2R,3R)-2-(2,2-dichloroacetamido)-3-hydroxy-3-(4-nitrophenyl)propyl octadecanoate
• Synonyms: 2-[(Dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl stearate

Database IDs

• CAS Number: 16255-48-4
• MDL Number: MFCD00058601
• PubChem SID: 162059510
• PubChem CID: 83945

CALCULATED PROPERTIES

• Log P: 8.688894
• Molar Refractivity: 155.9941 cm^3
• Polarizability: 60.8526 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false
• Acid pKa: 7.892009
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 8.687338
• LogD (pH = 7.4): 8.583297

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false