Molecule ID: 46944661

IUPAC Name: (3S,4R,5S)-3,4-dihydroxy-5-[(1S)-2-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-3-(1H-indol-3-ylmethyl)oxolan-2-one

Description: The molecule is a dihydroascorbigen hexoside in which the hexoside component is a beta-D-glucosyl residue attached at position 5 via a glycosidic bond.

SMILES: O=C1O[C@H]([C@H](CO)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@]1(O)Cc1c[nH]c2ccccc12

SELFIES: [O][=C][O][C@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][Ring1][C][O][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][Branch1][C][O][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C21H27NO11/c23-7-12-14(25)15(26)16(27)19(31-12)32-13(8-24)17-18(28)21(30,20(29)33-17)5-9-6-22-11-4-2-1-3-10(9)11/h1-4,6,12-19,22-28,30H,5,7-8H2/t12-,13+,14-,15+,16-,17-,18-,19+,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 202.0 Ų
- LogP: -2.3