Molecule ID: 25077775

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

Description: The molecule is a quassinoid isolated from Ailanthus malabarica and Quassia indica and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is 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: CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)C[C@@H]45

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

InChI: InChI=1S/C20H26O7/c1-8-4-10(21)16(24)18(2)9(8)5-12-20-7-26-19(3,11(20)6-13(22)27-12)17(25)14(23)15(18)20/h4,9,11-12,14-17,23-25H,5-7H2,1-3H3/t9-,11-,12+,14+,15+,16+,17-,18-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: -0.8