Molecule ID: 102597515

IUPAC Name: [(1R,2S,3R,5R,6R,8S)-3-[(2R,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl 4-hydroxybenzoate

Description: The molecule is a monoterpene glycoside with formula C30H32O13, originally isolated from Paeonia suffruticosa. It has a role as a plant metabolite and a radical scavenger. It is a 4-hydroxybenzoate ester, a bridged compound, a cyclic acetal, a lactol, a monoterpene glycoside, an O-acyl carbohydrate and an alpha-D-glucoside.

SMILES: C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C30H32O13/c1-27-13-29(37)19-11-30(27,28(19,26(42-27)43-29)14-39-24(36)16-7-9-17(31)10-8-16)41-25-22(34)21(33)20(32)18(40-25)12-38-23(35)15-5-3-2-4-6-15/h2-10,18-22,25-26,31-34,37H,11-14H2,1H3/t18-,19-,20-,21+,22-,25-,26-,27+,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 191.0 Ų
- LogP: 0.3