Molecule ID: 49852416

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl sulfate

Description: The molecule is an organosulfate oxoanion that is the conjugate base of N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine, arising from deprotonation of the sulfate OH group. It is a conjugate base of a N-acetyl-beta-D-galactosaminyl-(1->6)-[6-O-sulfo-beta-D-glucosyl-(1->3)]-N-acetyl-beta-D-galactosamine.

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

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

InChI: InChI=1S/C22H38N2O19S/c1-6(26)23-11-16(31)13(28)8(3-25)41-21(11)38-4-9-15(30)19(12(20(34)40-9)24-7(2)27)43-22-18(33)17(32)14(29)10(42-22)5-39-44(35,36)37/h8-22,25,28-34H,3-5H2,1-2H3,(H,23,26)(H,24,27)(H,35,36,37)/p-1/t8-,9-,10-,11-,12-,13+,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1

Molecular Properties:
- Polar Surface Area: 341.0 Ų
- LogP: -7.3