N-Acetylneuraminyl(2-3)Galactosyl(1-3)-N-Acetylglucosyl(1-6)-N-Acetylgalactose
[CAS# 122137-12-6]

Identification

• Name: N-Acetylneuraminyl(2-3)Galactosyl(1-3)-N-Acetylglucosyl(1-6)-N-Acetylgalactose
• Synonyms: (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(1R,2S,3R)-4-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1-[(1R)-1-Acetamido-2-Oxo-Ethyl]-2,3-Dihydroxy-Butoxy]-3,5-Dihydroxy-6-(Hydroxymethyl)Tetrahydropyran-4-Yl]Oxy-4-Hydroxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]Tetrahydropyran-2-Carboxylic Acid; (2S,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4S,5S,6R)-2-[(1R,2S,3R)-4-[[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1-[(1R)-1-Acetamido-2-Oxoethyl]-2,3-Dihydroxybutoxy]-3,5-Dihydroxy-6-(Hydroxymethyl)-4-Tetrahydropyranyl]Oxy]-4-Hydroxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]-2-Tetrahydropyrancarboxylic Acid; (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3R,4S,5S,6R)-2-[(1R,2S,3R)-4-[(2R,3R,4R,5S,6R)-3-Acetamido-4,5-Dihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1-[(1R)-1-Acetamido-2-Keto-Ethyl]-2,3-Dihydroxy-Butoxy]-3,5-Dihydroxy-6-Methylol-Tetrahydropyran-4-Yl]Oxy-4-Hydroxy-6-[(1R,2R)-1,2,3-Trihydroxypropyl]Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₃₃H₅₅N₃O₂₄
• Molecular Weight: 877.80
• CAS Registry Number: 122137-12-6
• SMILES: [C@@H]1(NC(=O)C)[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]([C@H]([C@@H](CO[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3NC(=O)C)O)O)O)O)[C@@H](NC(=O)C)C=O)O)C(O)=O)O
• InChI: 1S/C33H55N3O24/c1-10(41)34-13(5-37)27(22(48)16(46)9-55-30-20(36-12(3)43)25(51)23(49)17(7-39)56-30)58-31-26(52)29(24(50)18(8-40)57-31)60-33(32(53)54)4-14(44)19(35-11(2)42)28(59-33)21(47)15(45)6-38/h5,13-31,38-40,44-52H,4,6-9H2,1-3H3,(H,34,41)(H,35,42)(H,36,43)(H,53,54)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30+,31-,33-/m0/s1
• InChIKey: WRCLLMLSHVQVSB-MFWAWNLTSA-N

Properties

• Density: 1.663g/cm³ (Cal.)
• Boiling point: 1378.133°C at 760 mmHg (Cal.)
• Flash point: 787.266°C (Cal.)