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

• ChemBase ID: 131496
• Molecular Formular: C16H30N2O11
• Molecular Mass: 426.4162
• Monoisotopic Mass: 426.18495979
• SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]([C@@H](CO)O)[C@H]([C@@H](CO)NC(=O)C)O)CO)O)O
• Canonical SMILES: OC[C@H]([C@@H]([C@H]([C@H](NC(=O)C)CO)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O
• InChI: InChI=1S/C16H30N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h8-16,19-21,24-27H,3-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9-,10-,11-,12+,13-,14-,15+,16+/m1/s1
• InChIKey: FDGQWKLGVGRMBF-PONUSFIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3S,4R,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,5,6-tetrahydroxyhexan-2-yl]acetamide
• IUPAC Traditional name: N-[(2R,3S,4R,5R)-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,5,6-tetrahydroxyhexan-2-yl]acetamide
• Synonyms: N, N′-Diacetylchitobiitol

Database IDs

• CAS Number: 29886-32-6
• MDL Number: MFCD00274417
• PubChem SID: 162225774
• PubChem CID: 14103473

CALCULATED PROPERTIES

• Acid pKa: 12.126342
• H Acceptors: 11
• H Donor: 9
• LogD (pH = 5.5): -6.076925
• LogD (pH = 7.4): -6.0769324
• Log P: -6.076925
• Molar Refractivity: 93.0195 cm^3
• Polarizability: 38.087734 Å^3
• Polar Surface Area: 218.27 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C