Molecule ID: 91825569

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

Description: The molecule is a branched amino trisaccharide in which two N-acetyl-alpha-neuraminyl residues are linked (2->3) and (2->6) to an N-acetyl-alpha-D-galactosamine residue. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.

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

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

InChI: InChI=1S/C30H49N3O22/c1-9(36)31-17-12(39)4-29(27(47)48,53-23(17)20(43)14(41)6-34)51-8-16-22(45)25(19(26(46)52-16)33-11(3)38)55-30(28(49)50)5-13(40)18(32-10(2)37)24(54-30)21(44)15(42)7-35/h12-26,34-35,39-46H,4-8H2,1-3H3,(H,31,36)(H,32,37)(H,33,38)(H,47,48)(H,49,50)/t12-,13-,14+,15+,16+,17+,18+,19+,20+,21+,22-,23+,24+,25+,26-,29+,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 410.0 Ų
- LogP: -8.1