Molecule ID: 91825701

IUPAC Name: (2R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylic acid

Description: The molecule is a linear amino tetrasaccharide comprising two alpha-N-glycoloylneuraminyl residues, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->6) and (1->4).

SMILES: CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(O)CO)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C36H59N3O29/c1-10(45)37-21-25(54)28(15(6-42)63-31(21)57)65-32-27(56)26(55)23(52)16(64-32)9-62-35(33(58)59)2-11(46)20(39-18(50)8-44)30(67-35)24(53)14(5-41)66-36(34(60)61)3-12(47)19(38-17(49)7-43)29(68-36)22(51)13(48)4-40/h11-16,19-32,40-44,46-48,51-57H,2-9H2,1H3,(H,37,45)(H,38,49)(H,39,50)(H,58,59)(H,60,61)/t11-,12-,13+,14+,15+,16+,19+,20+,21+,22+,23-,24+,25+,26-,27+,28+,29+,30+,31?,32-,35+,36+/m0/s1

Molecular Properties:
- Polar Surface Area: 530.0 Ų
- LogP: -11.5