Molecule ID: 90659838

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

Description: The molecule is the organosulfate oxoanion formed by deprotonation of the sulfo group in beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr. It is a conjugate base of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr.

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

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

InChI: InChI=1S/C19H33NO15S/c1-4-5-30-19-17(32-9(3)23)15(26)16(11(34-19)7-31-36(27,28)29)35-18-12(20-8(2)22)14(25)13(24)10(6-21)33-18/h10-19,21,24-26H,4-7H2,1-3H3,(H,20,22)(H,27,28,29)/p-1/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19-/m1/s1

Molecular Properties:
- Polar Surface Area: 248.0 Ų
- LogP: -3.2