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

• ChemBase ID: 154489
• Molecular Formular: C20H35NO16
• Molecular Mass: 545.489
• Monoisotopic Mass: 545.19558405
• SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@H]1O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
• InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-11(27)16(7(3-23)33-18(9)32)36-20-15(31)13(29)17(8(4-24)35-20)37-19-14(30)12(28)10(26)6(2-22)34-19/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11-,12+,13-,14-,15-,16-,17+,18?,19-,20+/m1/s1
• InChIKey: QOITYCLKNIWNMP-ZLPWQWAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R,5S,6R)-5-{[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: Gal-α1,4Gal-β1,4-GlcNAc
• Synonyms: α-Gal-(1→4)-β-Gal-(1→4)-GlcNAc; O-α-D-Galactopyranosyl-(1→4)-O-β-D-galactopyranosyl-(1→4)-2-(acetylamino)-2-deoxy-D-glucose; P1 Antigen

Database IDs

• CAS Number: 54832-51-8
• MDL Number: MFCD05664697
• PubChem SID: 162248628
• PubChem CID: 49852424

CALCULATED PROPERTIES

• Acid pKa: 11.42253
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -6.762246
• LogD (pH = 7.4): -6.762286
• Log P: -6.7622457
• Molar Refractivity: 111.8513 cm^3
• Polarizability: 47.026096 Å^3
• Polar Surface Area: 277.55 Å^2
• Rotatable Bonds: 8
• 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: ≥95.0% (TLC)
• Empirical Formula (Hill Notation): C20H35NO16