N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide

• ChemBase ID: 161355
• Molecular Formular: C21H31NO11
• Molecular Mass: 473.47094
• Monoisotopic Mass: 473.18971082
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O)OCc1ccccc1)NC(=O)C)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](OC[C@@H]2O[C@H](OCc3ccccc3)[C@H]([C@H]([C@H]2O)O)NC(=O)C)[C@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C21H31NO11/c1-10(24)22-14-17(27)16(26)13(33-20(14)30-8-11-5-3-2-4-6-11)9-31-21-19(29)18(28)15(25)12(7-23)32-21/h2-6,12-21,23,25-29H,7-9H2,1H3,(H,22,24)/t12-,13-,14-,15+,16+,17-,18+,19-,20+,21-/m1/s1
• InChIKey: AJWSWORSAKFGER-HKPIRTJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-4,5-dihydroxy-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-3-yl]acetamide
• Synonyms: Phenylmethyl 2-(Acetylamino)-2-deoxy-6-O-β-D-galactopyranosyl-α-D-galactopyranoside; Benzyl 2-Acetamido-2-deoxy-6-O-(β-D-galactopyranosyl)-α-D-galactopyranoside

Database IDs

• CAS Number: 93496-44-7
• PubChem SID: 162255490
• PubChem CID: 71313746

CALCULATED PROPERTIES

• Acid pKa: 11.889961
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -2.6238108
• LogD (pH = 7.4): -2.623824
• Log P: -2.6238105
• Molar Refractivity: 108.8018 cm^3
• Polarizability: 44.48356 Å^3
• Polar Surface Area: 187.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off White Solid
• Melting Point: 219-224°C dec.

Safety Information

• Storage Condition: -20°C Freezer