Molecule ID: 70698387

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

Description: The molecule is a branched amino tetrasaccharide comprised of a trisaccharide chain of N-acetyl-alpha-neuraminic acid, 6-O-sulfo-beta-D-glactose and N-acetyl-beta-D-glucosamine residues linked sequentially (2->3) and (1->4), to the GlcNAC residue of which is also linked (1->3) an alpha-L-fucose residue. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C31H52N2O26S/c1-8-17(40)20(43)21(44)28(53-8)57-25-16(33-10(3)37)27(46)54-13(6-35)23(25)56-29-22(45)26(19(42)14(55-29)7-52-60(49,50)51)59-31(30(47)48)4-11(38)15(32-9(2)36)24(58-31)18(41)12(39)5-34/h8,11-29,34-35,38-46H,4-7H2,1-3H3,(H,32,36)(H,33,37)(H,47,48)(H,49,50,51)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27+,28-,29-,31-/m0/s1

Molecular Properties:
- Polar Surface Area: 455.0 Ų
- LogP: -9.2