Molecule ID: 91851968

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

Description: The molecule is an amino trisaccharide comprised of an 6-sulfated beta-D-galactopyranosyl residue, a 2-acetamido-beta-D-glucopyranosyl residue, and a 2-acetamido-D-galactopyranosyl reidue joined in sequence by (1->4) and (1->3) glycosidic linkages. It is an oligosaccharide sulfate and an amino trisaccharide.

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

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

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

Molecular Properties:
- Polar Surface Area: 338.0 Ų
- LogP: -7.3