N-[(2S,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide

• ChemBase ID: 816292
• Molecular Formular: C14H25NO11
• Molecular Mass: 383.3484
• Monoisotopic Mass: 383.14276063
• SMILES: OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)[C@H](O)[C@@H](C=O)NC(=O)C
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](NC(=O)C)C=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
• InChI: InChI=1S/C14H25NO11/c1-5(19)15-6(2-16)9(21)13(7(20)3-17)26-14-12(24)11(23)10(22)8(4-18)25-14/h2,6-14,17-18,20-24H,3-4H2,1H3,(H,15,19)/t6-,7-,8-,9-,10-,11+,12+,13-,14+/m1/s1
• InChIKey: HESSGHHCXGBPAJ-NNQKYTFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide
• IUPAC Traditional name: N-[(2S,3R,4S,5R)-3,5,6-trihydroxy-1-oxo-4-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-yl]acetamide
• Synonyms: 2-ACETAMIDO-2-DEOXY-4-O-(BETA-D-MANNOPYRANOSYL)-D-GLUCOSE

Database IDs

• CAS Number: 186765-90-2

CALCULATED PROPERTIES

• Acid pKa: 11.814183
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -5.6272316
• LogD (pH = 7.4): -5.6272473
• 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%