Molecule ID: 145944422

IUPAC Name: 2-aminoethyl [(2R,3S,4S,5S,6R)-6-[(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-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate

Description: The molecule is a linear tetrasaccharide derivative consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two 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: NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](OCCCCCCS)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C32H61N2O23PS/c33-5-7-50-58(46,47)51-12-16-20(39)23(42)26(45)31(55-16)57-28-24(43)18(37)13(9-35)52-32(28)49-11-15-19(38)22(41)25(44)30(54-15)56-27-14(10-36)53-29(17(34)21(27)40)48-6-3-1-2-4-8-59/h13-32,35-45,59H,1-12,33-34H2,(H,46,47)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 405.0 Ų
- LogP: -10.8