Molecule ID: 10793199

IUPAC Name: [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate

Description: The molecule is a glycosyloxyisoflavone that is the 2'',4'',6''-O-triacetyl- derivative of glycitin. It has a role as a plant metabolite. It is an acetate ester, a hydroxyisoflavone, a methoxyisoflavone, a glycosyloxyisoflavone and a monosaccharide derivative. It derives from a glycitin.

SMILES: COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O

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

InChI: InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3/t23-,25+,26-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 173.0 Ų
- LogP: 1.8