Molecule ID: 70698075

IUPAC Name: (1R,2S,4R,7R,8S,9S,10R,11R,12S)-7,10,11-trihydroxy-9-(hydroxymethyl)-2,12-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodecan-6-one

Description: The molecule is a quassinoid isolated from he ethanol extract of the stem of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a quassinoid, a butenolide, a tetrol and an organic heterotricyclic compound.

SMILES: CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@H]2OC(=O)[C@H](O)[C@H]3[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1[C@]32C

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

InChI: InChI=1S/C19H26O8/c1-7-4-10(21)27-16(7)18(2)5-9-19(3)11(13(23)17(25)26-9)8(6-20)12(22)14(24)15(18)19/h4,8-9,11-16,20,22-24H,5-6H2,1-3H3/t8-,9-,11-,12-,13-,14+,15-,16+,18+,19+/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: -0.1