N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-{[(2S,3R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 161353
• Molecular Formular: C21H31NO11
• Molecular Mass: 473.47094
• Monoisotopic Mass: 473.18971082
• SMILES: [C@H]1([C@@H]([C@@H](O[C@H]1O[C@H]1[C@@H]([C@@H]([C@H](O[C@H]1CO)OCc1ccccc1)NC(=O)C)O)C(O)CO)O)O
• Canonical SMILES: OCC([C@@H]1O[C@H]([C@@H]([C@@H]1O)O)O[C@@H]1[C@H](CO)O[C@@H]([C@H]([C@H]1O)NC(=O)C)OCc1ccccc1)O
• InChI: InChI=1S/C21H31NO11/c1-10(25)22-14-15(27)19(33-21-17(29)16(28)18(32-21)12(26)7-23)13(8-24)31-20(14)30-9-11-5-3-2-4-6-11/h2-6,12-21,23-24,26-29H,7-9H2,1H3,(H,22,25)/t12?,13-,14-,15-,16-,17-,18+,19-,20+,21+/m1/s1
• InChIKey: GZJXLCCXPRENBS-ISBYXETCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-{[(2S,3R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-2-(benzyloxy)-5-{[(2S,3R,4R,5S)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• Synonyms: Phenylmethyl 2-(Acetylamino)-2-deoxy-4-O-β-D-galactofuranosyl-α-D-glucopyranoside; Galf1-β-4-GlcNAc-α-O-Bn; Benzyl 2-Acetamido-2-deoxy-4-O-β-D-galactofuranosyl-α-D-glucopyranoside

Database IDs

• CAS Number: 174866-45-6
• PubChem SID: 162255488
• PubChem CID: 71313745

CALCULATED PROPERTIES

• Acid pKa: 11.9556055
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -2.6238108
• LogD (pH = 7.4): -2.623822
• Log P: -2.6238105
• Molar Refractivity: 108.8018 cm^3
• Polarizability: 44.48356 Å^3
• Polar Surface Area: 187.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 171-174°C

Safety Information

• Storage Condition: -20°C Freezer