Molecule ID: 70697721

IUPAC Name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-3-propanoyloxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Description: The molecule is a quassinoid that is the 15-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a triol. It derives from a bruceolide.

SMILES: CCC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OC)OC[C@]32[C@@H]14

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

InChI: InChI=1S/C24H30O11/c1-5-13(26)35-16-18-23-8-33-24(18,21(31)32-4)19(29)15(28)17(23)22(3)7-11(25)14(27)9(2)10(22)6-12(23)34-20(16)30/h10,12,15-19,27-29H,5-8H2,1-4H3/t10-,12+,15+,16+,17+,18+,19-,22-,23+,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -0.1