Molecule ID: 134160275

IUPAC Name: [(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6S)-3-acetyloxy-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

Description: The molecule is a polysaccharide derivative with a repeating unit consisting of alpha-D-galactosyl, 2-O-acetyl-beta-L-rhamnosyl, beta-D-glucosyl and N-acetyl-beta-D-galactosaminyl residues linked sequentially (1->3), (1->4) and (1->3), to the galactosyl and N-acetyl-beta-D-galactosaminyl residues of which are attached respectively a beta-D-galactosyl residue and an N-acetyl-alpha-D-glucosaminyl-(1->2)-alpha-L-rhamnosyl disaccharide unit via (1->2) and (1->4) linkages respectively, with all repeating units being linked (1->6). The repeating unit corresponds to that of the capsular polysaccharide of Streptococcus pneumoniae serotype 7F (ST7F).

SMILES: CC(=O)O[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@@H](C)[C@H](O)[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5OC(C)=O)[C@H](O)[C@H]4O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]3CO)O[C@@H](C)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C48H79NO36/c1-11-22(58)28(64)39(85-46-38(73-14(4)56)29(65)25(61)17(7-51)77-46)45(71-11)81-35-20(10-54)75-42(70)21(49-13(3)55)36(35)82-44-33(69)31(67)34(19(9-53)79-44)80-48-41(74-15(5)57)37(23(59)12(2)72-48)83-47-40(30(66)26(62)18(8-52)78-47)84-43-32(68)27(63)24(60)16(6-50)76-43/h11-12,16-48,50-54,58-70H,6-10H2,1-5H3,(H,49,55)/t11-,12-,16+,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 566.0 Ų
- LogP: -11.1