Molecule ID: 71306324

IUPAC Name: [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] acetate

Description: The molecule is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.

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

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

InChI: InChI=1S/C22H28O9/c1-8-5-11(24)17(26)20(3)10(8)6-12-22-7-29-21(4,18(27)13(25)15(20)22)16(22)14(19(28)31-12)30-9(2)23/h5,10,12-18,25-27H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16-,17+,18-,20-,21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 140.0 Ų
- LogP: -0.8