Molecule ID: 92136170

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

Description: The molecule is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and (1->4). It is a glucosamine oligosaccharide and an amino tetrasaccharide.

SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O

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

InChI: InChI=1S/C36H59N3O28/c1-10(45)37-19-12(47)4-36(34(59)60,67-30-23(52)15(6-41)62-32(26(30)55)63-27-17(8-43)61-31(56)21(25(27)54)38-11(2)46)66-29(19)24(53)16(7-42)64-35(33(57)58)3-13(48)20(39-18(50)9-44)28(65-35)22(51)14(49)5-40/h12-17,19-32,40-44,47-49,51-56H,3-9H2,1-2H3,(H,37,45)(H,38,46)(H,39,50)(H,57,58)(H,59,60)/t12-,13-,14+,15+,16+,17+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 510.0 Ų
- LogP: -10.3