Molecule ID: 5281493

IUPAC Name: [(1S,2S,6R,7S,9Z,11S)-11-ethoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate

Description: The molecule is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a germacranolide, an organic heterotricyclic compound and a cyclic ether.

SMILES: C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@@]2(OCC)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21

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

InChI: InChI=1S/C21H26O6/c1-7-24-21-9-12(4)8-15(25-19(22)11(2)3)16-14(6)20(23)26-18(16)17(27-21)13(5)10-21/h9-10,15-18H,2,6-8H2,1,3-5H3/b12-9-/t15-,16+,17-,18-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.1 Ų
- LogP: 2.5