4-O-Acetyl-alpha-N-Acetylneuraminyl-(2-3)-Lactose
[CAS# 53248-77-4]

Identification

• Name: 4-O-Acetyl-alpha-N-Acetylneuraminyl-(2-3)-Lactose
• Synonyms: (2S,4S,5R,6R)-5-Acetamido-4-Acetoxy-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-Dihydroxyethyl]-2,3-Dihydroxy-4-Oxo-Butoxy]-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-4-Yl]Oxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]Tetrahydropyran-2-Carboxylic Acid; (2S,4S,5R,6R)-5-Acetamido-4-Acetoxy-2-[[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-Dihydroxyethyl]-2,3-Dihydroxy-4-Oxobutoxy]-3,5-Dihydroxy-6-(Hydroxymethyl)-4-Tetrahydropyranyl]Oxy]-6-[(1R,2R)-1,2,3-Trihydroxypropyl]-2-Tetrahydropyrancarboxylic Acid; (2S,4S,5R,6R)-5-Acetamido-4-Acetoxy-2-[(2S,3R,4S,5S,6R)-2-[(1R,2R,3R)-1-[(1R)-1,2-Dihydroxyethyl]-2,3-Dihydroxy-4-Keto-Butoxy]-3,5-Dihydroxy-6-Methylol-Tetrahydropyran-4-Yl]Oxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₅H₄₁NO₂₀
• Molecular Weight: 675.59
• CAS Registry Number: 53248-77-4
• SMILES: [C@]1(C(O)=O)(O[C@H]([C@@H]([C@@H](OC(C)=O)C1)NC(C)=O)[C@H](O)[C@H](O)CO)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O
• InChI: 1S/C25H41NO20/c1-8(31)26-15-13(42-9(2)32)3-25(24(40)41,45-21(15)17(37)11(34)5-28)46-22-18(38)14(7-30)43-23(19(22)39)44-20(12(35)6-29)16(36)10(33)4-27/h4,10-23,28-30,33-39H,3,5-7H2,1-2H3,(H,26,31)(H,40,41)/t10-,11+,12+,13-,14+,15+,16+,17+,18-,19+,20+,21+,22-,23-,25-/m0/s1
• InChIKey: PVXQEIZXNVORAG-CWEQWORQSA-N

Properties

• Density: 1.671g/cm³ (Cal.)
• Boiling point: 1098.413°C at 760 mmHg (Cal.)
• Flash point: 618.098°C (Cal.)