Molecule ID: 91848725

IUPAC Name: [(2R,3R,4R,5R,6S)-6-[(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-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Description: The molecule is an oligosaccharide sulfate that is 2-acetamido-beta-D-glucopyanose in which the hydroxy groups at positions 3 and 4 have been glycosylated by alpha-L-fucopyransyl and 4-O-sulfo-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate and an amino trisaccharide.

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](CO)[C@H](OS(=O)(=O)O)[C@H](O)[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][Ring1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][Ring1][O]

InChI: InChI=1S/C20H35NO18S/c1-5-10(25)11(26)13(28)19(34-5)38-17-9(21-6(2)24)18(30)35-8(4-23)16(17)37-20-14(29)12(27)15(7(3-22)36-20)39-40(31,32)33/h5,7-20,22-23,25-30H,3-4H2,1-2H3,(H,21,24)(H,31,32,33)/t5-,7+,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18+,19-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 309.0 Ų
- LogP: -6.8