Molecule ID: 145944421

IUPAC Name: (2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-(6-sulfanylhexoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a linear tetrasaccharide derivative consisting of three alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.

SMILES: N[C@H]1[C@H](OCCCCCCS)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C30H55NO20S/c31-15-19(38)25(13(9-34)48-27(15)44-5-3-1-2-4-6-52)50-29-24(43)21(40)18(37)14(49-29)10-45-30-26(22(41)17(36)12(8-33)47-30)51-28-23(42)20(39)16(35)11(7-32)46-28/h11-30,32-43,52H,1-10,31H2/t11-,12-,13-,14-,15-,16-,17-,18-,19-,20+,21+,22+,23+,24+,25-,26+,27-,28-,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 344.0 Ų
- LogP: -6.5