Molecule ID: 122391268

IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Description: The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.

SMILES: NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C20H35NO17/c21-1-2-33-18-11(28)9(26)14(6(4-23)35-18)36-20-13(30)15(12(29)16(38-20)17(31)32)37-19-10(27)8(25)7(24)5(3-22)34-19/h5-16,18-20,22-30H,1-4,21H2,(H,31,32)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,18-,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 301.0 Ų
- LogP: -8.8