Molecule ID: 117964389

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

Description: The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide, a synthetic dimer of cellobiuronic acid in which the two beta-D-glucuronosyl-(1->4)-beta-D-glucosyl disaccharide units are linked (1->3) It is a beta-D-glucoside and a tetrasaccharide 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]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[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][=Branch1][Branch1][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Ring2][Ring2][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=N][O]

InChI: InChI=1S/C26H43NO23/c27-1-2-43-23-12(35)9(32)16(5(3-28)44-23)47-26-15(38)18(14(37)20(50-26)22(41)42)48-24-13(36)10(33)17(6(4-29)45-24)46-25-11(34)7(30)8(31)19(49-25)21(39)40/h5-20,23-26,28-38H,1-4,27H2,(H,39,40)(H,41,42)/t5-,6-,7+,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18+,19+,20+,23-,24+,25-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 397.0 Ų
- LogP: -10.7