Molecule ID: 126843449

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-(2-azidoethoxy)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

Description: The molecule is a beta-D-glucoside that is the 2-azidoethyl glycoside of a tetrasaccharide (Streptococcus pneumoniae serotype 14 tetrasaccharide) consisting of at the reducing end an N-acetyl-beta-D-glucosamine residue to which are linked (1->4) and (1->6) respectively a beta-D-glucose residue and a beta-D-galactosyl-(1->4)-beta-D-glucosyl disaccharide unit. It has a role as an antigen. It is a beta-D-glucoside, an azide and a tetrasaccharide derivative.

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

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

InChI: InChI=1S/C28H48N4O21/c1-8(36)31-13-16(39)24(53-28-21(44)18(41)15(38)10(5-34)49-28)12(51-25(13)46-3-2-30-32-29)7-47-26-22(45)19(42)23(11(6-35)50-26)52-27-20(43)17(40)14(37)9(4-33)48-27/h9-28,33-35,37-45H,2-7H2,1H3,(H,31,36)/t9-,10-,11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 360.0 Ų
- LogP: -7.0