Lacto-N-Hexaose
[CAS# 64003-51-6]

Identification

• Name: Lacto-N-Hexaose
• Synonyms: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-Acetamido-4-Hydroxy-6-(Hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxymethyl]-6-[(1R,2R,3R)-1-[(1R)-1,2-Dihydroxyethyl]-2,3-Dihydroxy-4-Oxo-Butoxy]-3,5-Dihydroxy-Tetrahydropyran-4-Yl]Oxy-5-Hydroxy-6-(Hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-3-Yl]Acetamide; N-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-Acetamido-4-Hydroxy-6-(Hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-2-Tetrahydropyranyl]Oxymethyl]-6-[(1R,2R,3R)-1-[(1R)-1,2-Dihydroxyethyl]-2,3-Dihydroxy-4-Oxobutoxy]-3,5-Dihydroxy-4-Tetrahydropyranyl]Oxy]-5-Hydroxy-6-(Hydroxymethyl)-4-[[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-3-Tetrahydropyranyl]Acetamide; N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-Acetamido-4-Hydroxy-6-Methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Oxymethyl]-6-[(1R,2R,3R)-1-[(1R)-1,2-Dihydroxyethyl]-2,3-Dihydroxy-4-Keto-Butoxy]-3,5-Dihydroxy-Tetrahydropyran-4-Yl]Oxy-5-Hydroxy-6-Methylol-4-[(2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-3-Yl]Acetamide
• Molecular Formula: C₄₀H₆₈N₂O₃₁
• Molecular Weight: 1072.97
• CAS Registry Number: 64003-51-6
• SMILES: [C@H]5(O[C@H]4[C@@H]([C@H](O[C@@H](O[C@@H]3[C@H]([C@@H](O[C@H](CO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)CO)[C@@H]3O)O[C@@H]([C@@H]([C@H](C=O)O)O)[C@@H](CO)O)O)[C@@H]4NC(=O)C)CO)O)[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O
• InChI: 1S/C40H68N2O31/c1-10(49)41-19-26(58)33(71-38-29(61)27(59)22(54)14(5-45)66-38)17(8-48)68-36(19)64-9-18-25(57)35(31(63)40(69-18)70-32(13(52)4-44)21(53)12(51)3-43)73-37-20(42-11(2)50)34(24(56)16(7-47)65-37)72-39-30(62)28(60)23(55)15(6-46)67-39/h3,12-40,44-48,51-63H,4-9H2,1-2H3,(H,41,49)(H,42,50)/t12-,13+,14+,15+,16+,17+,18+,19+,20+,21+,22-,23-,24+,25-,26+,27-,28-,29+,30+,31+,32+,33+,34+,35-,36+,37-,38-,39-,40-/m0/s1
• InChIKey: ZDZMLVPSYYRJNI-WUQAQFCDSA-N

Properties

• Density: 1.742g/cm³ (Cal.)
• Boiling point: 1480.426°C at 760 mmHg (Cal.)
• Flash point: 849.131°C (Cal.)