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

• ChemBase ID: 154552
• Molecular Formular: C14H25NO11
• Molecular Mass: 383.3484
• Monoisotopic Mass: 383.14276063
• SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]1[C@H](OC([C@@H]([C@H]1O)O)O)CO)CO)O)O
• Canonical SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O
• InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10-,11-,12+,13?,14+/m1/s1
• InChIKey: DRHGSSXSNNHAAL-KMJSDMRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]acetamide
• IUPAC Traditional name: β-D-GalNAc-(1->4)-D-Gal
• Synonyms: β-GalNAc-(1→4)-Gal; Receptor for pili of Pseudomonas aeruginosa; 4-O-[2-(Acetylamino)-2-deoxy-β-D- galactopyranosyl]-D-galactopyranose

Database IDs

• CAS Number: 34621-75-5
• MDL Number: MFCD05663663
• PubChem SID: 162248690
• PubChem CID: 46906084

CALCULATED PROPERTIES

• Acid pKa: 11.242464
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.9914107
• LogD (pH = 7.4): -4.991472
• Log P: -4.9914103
• Molar Refractivity: 79.438 cm^3
• Polarizability: 33.212086 Å^3
• Polar Surface Area: 198.4 Å^2
• Rotatable Bonds: 5
• 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

Product Information

• Purity: ≥95% (TLC)
• Empirical Formula (Hill Notation): C14H25NO11