N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase ID: 816300
• Molecular Formular: C14H25NO11
• Molecular Mass: 383.3484
• Monoisotopic Mass: 383.14276063
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)C=O
• Canonical SMILES: O=C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O
• InChI: InChI=1S/C14H25NO11/c1-5(19)15-9-13(24)12(23)8(4-18)26-14(9)25-7(3-17)11(22)10(21)6(20)2-16/h3,6-14,16,18,20-24H,2,4H2,1H3,(H,15,19)/t6-,7-,8-,9-,10-,11-,12-,13-,14-/m1/s1
• InChIKey: WCIQTQUMKQRLKV-ZTGOBPNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxy}oxan-3-yl]acetamide
• Synonyms: 2-O-(2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSYL)-D-MANNOSE

Database IDs

• CAS Number: 34621-73-3

CALCULATED PROPERTIES

• Acid pKa: 12.00161
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.6272316
• LogD (pH = 7.4): -5.6272416
• Log P: -5.6272316
• Molar Refractivity: 80.8602 cm^3
• Polarizability: 33.308994 Å^3
• Polar Surface Area: 206.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%