Molecule ID: 91862224

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

Description: The molecule is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. It is an amino disaccharide, a member of acetamides and an oligosaccharide sulfate. It derives from a beta-D-GlcpNAc-(1->6)-D-GalpNAc.

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

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

InChI: InChI=1S/C16H28N2O14S/c1-5(20)17-9-13(24)11(22)7(3-19)31-16(9)29-4-8-12(23)14(32-33(26,27)28)10(15(25)30-8)18-6(2)21/h7-16,19,22-25H,3-4H2,1-2H3,(H,17,20)(H,18,21)(H,26,27,28)/t7-,8-,9-,10-,11-,12+,13-,14-,15?,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 259.0 Ų
- LogP: -5.1