Molecule ID: 49852406

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

Description: The molecule is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose.

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

SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][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][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]

InChI: InChI=1S/C14H25NO14S/c1-4(17)15-7-12(9(19)5(2-16)27-13(7)22)29-14-11(21)10(20)8(18)6(28-14)3-26-30(23,24)25/h5-14,16,18-22H,2-3H2,1H3,(H,15,17)(H,23,24,25)/p-1/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 253.0 Ų
- LogP: -5.2