Molecule ID: 24814494

IUPAC Name: [(3aR,4S,9R,9bS)-9-methyl-3,6-dimethylidene-2,7-dioxo-3a,4,5,8,9,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate

Description: The molecule is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a guaiane sesquiterpenoid, an organic heterotricyclic compound, a gamma-lactone, an enoate ester and an enone. It derives from a tiglic acid.

SMILES: C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2C2=C1C(=O)C[C@H]2C

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

InChI: InChI=1S/C20H22O5/c1-6-9(2)19(22)24-14-8-11(4)15-13(21)7-10(3)16(15)18-17(14)12(5)20(23)25-18/h6,10,14,17-18H,4-5,7-8H2,1-3H3/b9-6+/t10-,14+,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 69.7 Ų
- LogP: 2.2