Molecule ID: 70697849

IUPAC Name: [(1S,2S,6R,7S,9E,11S)-11-methoxy-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 that is the 2beta-methoxy-2-deethoxy derivative of phantomolin. Isolated from Elephantopus mollis, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a germacranolide, a gamma-lactone, an enoate ester and a cyclic ether.

SMILES: C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@]2(OC)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][Ring1][O][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][Ring2]

InChI: InChI=1S/C20H24O6/c1-10(2)18(21)24-14-7-11(3)8-20(23-6)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h8-9,14-17H,1,5,7H2,2-4,6H3/b11-8+/t14-,15+,16-,17-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 71.1 Ų
- LogP: 2.1