Molecule ID: 126843448

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6S)-2-[(2R,3S,4R,5R,6R)-6-(2-azidoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-carboxy-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 3 tetrasaccharide) consisting of two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units linked (1->3). It has a role as an antigen. It is a beta-D-glucoside, a tetrasaccharide derivative and an azide.

SMILES: [N-]=[N+]=NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

SELFIES: [N-1][=N+1][=N][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][=Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O]

InChI: InChI=1S/C26H41N3O23/c27-29-28-1-2-45-23-12(37)9(34)16(5(3-30)46-23)49-26-15(40)18(14(39)20(52-26)22(43)44)50-24-13(38)10(35)17(6(4-31)47-24)48-25-11(36)7(32)8(33)19(51-25)21(41)42/h5-20,23-26,30-40H,1-4H2,(H,41,42)(H,43,44)/t5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20+,23-,24+,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 385.0 Ų
- LogP: -6.5