Molecule ID: 101382399

IUPAC Name: [(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfooxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate

Description: The molecule is a monoterpene glycoside with formula C23H28O14S, originally isolated from the roots of Paeonia lactiflora. It has a role as a plant metabolite. It is a beta-D-glucoside, a benzoate ester, a bridged compound, a cyclic acetal and a monoterpene glycoside. It derives from a paeoniflorin.

SMILES: C[C@@]12C[C@@]3(OS(=O)(=O)O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C23H28O14S/c1-20-9-22(37-38(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1

Molecular Properties:
- Polar Surface Area: 216.0 Ų
- LogP: -1.4