Molecule ID: 53239698

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-4-[(2S,3R,4S,5R,6R)-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-carboxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is an amino hexasaccharide made up of three units of alpha-D-Galp-(1->4)-alpha-D-NeupAc, joined together by glycosidic linkages between position 2 of the N-acetylneuraminyl residues and position 6 of the galactosyl residues.

SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@H](O[C@H]3C[C@](OC[C@H]4O[C@H](O[C@H]5C[C@](O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]5N=C(C)O)[C@H](O)[C@@H](O)[C@H]4O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]3N=C(C)O)[C@H](O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][=Branch2][=Branch1][O][C][C@H1][O][C@H1][Branch2][#Branch1][P][O][C@H1][C][C@][Branch2][Branch1][O][O][C][C@H1][O][C@H1][Branch2][Ring2][=Branch1][O][C@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring1][S][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Ring2][Ring2][#C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Branch1][N][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][=Branch1][=C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C51H83N3O40/c1-13(59)52-25-19(4-49(83,46(77)78)92-40(25)28(65)16(62)7-55)86-44-38(75)35(72)32(69)23(90-44)11-84-51(48(81)82)6-21(27(54-15(3)61)42(94-51)30(67)18(64)9-57)88-45-39(76)36(73)33(70)24(91-45)12-85-50(47(79)80)5-20(87-43-37(74)34(71)31(68)22(10-58)89-43)26(53-14(2)60)41(93-50)29(66)17(63)8-56/h16-45,55-58,62-76,83H,4-12H2,1-3H3,(H,52,59)(H,53,60)(H,54,61)(H,77,78)(H,79,80)(H,81,82)/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,40-,41-,42-,43+,44+,45+,49-,50-,51-/m1/s1

Molecular Properties:
- Polar Surface Area: 705.0 Ų
- LogP: -14.3