N-[(2S,3S,4R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxyoctadecan-2-yl]hexacosanamide

• ChemBase ID: 162215
• Molecular Formular: C56H117NO4Si2
• Molecular Mass: 924.70348
• Monoisotopic Mass: 923.85211429
• SMILES: C([C@@H]([C@@H]([C@H](O[Si](C(C)(C)C)(C)C)CCCCCCCCCCCCCC)O[Si](C(C)(C)C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H]([C@H](O[Si](C(C)(C)C)(C)C)CCCCCCCCCCCCCC)O[Si](C(C)(C)C)(C)C)CO
• InChI: InChI=1S/C56H117NO4Si2/c1-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-53(59)57-51(50-58)54(61-63(11,12)56(6,7)8)52(60-62(9,10)55(3,4)5)48-46-44-42-40-38-26-24-22-20-18-16-14-2/h51-52,54,58H,13-50H2,1-12H3,(H,57,59)/t51-,52+,54-/m0/s1
• InChIKey: MILYVWHUDKCSIS-JVDXJGRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3S,4R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxyoctadecan-2-yl]hexacosanamide
• IUPAC Traditional name: N-[(2S,3S,4R)-3,4-bis[(tert-butyldimethylsilyl)oxy]-1-hydroxyoctadecan-2-yl]hexacosanamide
• Synonyms: N-[(1S,2S,3R)-2,3-Bis[[(1,1-dimethylethyl)dimethylsilyl]oxy]-1-(hydroxymethyl)heptadecyl]hexacosanamide; (2S,3S,4R)-3,4-Bis[(tert-butyldimethylsilyl)oxy]-2-hexacosanoylamino-4-octadecanol

Database IDs

• CAS Number: 205371-68-2
• PubChem SID: 162256350
• PubChem CID: 11051273

CALCULATED PROPERTIES

• Acid pKa: 13.810656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 18.233099
• LogD (pH = 7.4): 18.233099
• Log P: 18.2331
• Molar Refractivity: 271.8808 cm^3
• Polarizability: 113.01135 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 47
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid