N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl)acetamide

• ChemBase ID: 132674
• Molecular Formular: C26H34N2O13
• Molecular Mass: 582.55376
• Monoisotopic Mass: 582.20608916
• SMILES: Cc1cc(=O)oc2c1ccc(c2)OC1C(C(C(C(O1)CO)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O)NC(=O)C
• Canonical SMILES: OCC1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C26H34N2O13/c1-10-6-18(33)38-15-7-13(4-5-14(10)15)37-25-20(28-12(3)32)23(36)24(17(9-30)40-25)41-26-19(27-11(2)31)22(35)21(34)16(8-29)39-26/h4-7,16-17,19-26,29-30,34-36H,8-9H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: UPSFMJHZUCSEHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl)acetamide
• IUPAC Traditional name: N-(5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl)acetamide
• Synonyms: 4-Methylumbelliferyl-N,N′-diacetyl-β-D-chitobioside hydrate; 4-Methylumbelliferyl β-D-N,N′-diacetylchitobioside hydrate

Database IDs

• CAS Number: 53643-12-2
• MDL Number: MFCD00082499
• PubChem SID: 162226951; 24897364
• PubChem CID: 4185783

CALCULATED PROPERTIES

• Acid pKa: 11.748206
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -2.8357856
• LogD (pH = 7.4): -2.8358028
• Log P: -2.8357852
• Molar Refractivity: 134.5718 cm^3
• Polarizability: 54.19327 Å^3
• Polar Surface Area: 222.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 330 nm; λem 375 nm in methanol

Safety Information

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

Product Information

• Purity: ≥98% (TLC)