Molecule ID: 71471202

IUPAC Name: [(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propoxy-6-(sulfooxymethyl)oxan-3-yl] acetate

Description: The molecule is an oligosaccharide sulfate formed by sulfating propyl N-acetyl-beta-D-glucosaminyl-(1->4)-2-O-acetyl-alpha-D-glucoside at O-6 of the reducing-end residue. It is an amino disaccharide, an oligosaccharide sulfate and a glycoside. It is a conjugate acid of a beta-D-GlcpNAc-(1->4)-alpha-D-Glcp2Ac6SOPr(1-).

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][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)/t10-,11-,12-,13-,14-,15+,16-,17-,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 245.0 Ų
- LogP: -3.1