Molecule ID: 71306326

IUPAC Name: [(3aS,4R,6S,8Z,10R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate

Description: The molecule is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.

SMILES: C=C1C(=O)O[C@@H]2C[C@@H](C)/C=C\C(=O)[C@@](C)(O)C[C@@H](OC(=O)CC(C)C)[C@@H]12

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

InChI: InChI=1S/C20H28O6/c1-11(2)8-17(22)25-15-10-20(5,24)16(21)7-6-12(3)9-14-18(15)13(4)19(23)26-14/h6-7,11-12,14-15,18,24H,4,8-10H2,1-3,5H3/b7-6-/t12-,14+,15+,18-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 2.8