Molecule ID: 71297319

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

Description: The molecule is a linear amino tetrasaccharide comprising two N-acetyl-alpha-neuraminyl residues, 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](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]4CO)[C@@H]3O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[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][#Branch1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][=N][O]

InChI: InChI=1S/C36H59N3O27/c1-10(44)37-19-13(47)4-35(33(56)57,64-28(19)22(50)15(49)6-40)63-17(8-42)24(52)29-20(38-11(2)45)14(48)5-36(65-29,34(58)59)66-30-23(51)16(7-41)61-32(26(30)54)62-27-18(9-43)60-31(55)21(25(27)53)39-12(3)46/h13-32,40-43,47-55H,4-9H2,1-3H3,(H,37,44)(H,38,45)(H,39,46)(H,56,57)(H,58,59)/t13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24+,25+,26+,27+,28+,29+,30-,31?,32-,35+,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 490.0 Ų
- LogP: -9.7