Molecule ID: 196827

IUPAC Name: [(3aS,4S,6R,10S,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

Description: The molecule is a germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ketone and a germacranolide.

SMILES: C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]12

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

InChI: InChI=1S/C21H28O7/c1-11(2)19(24)27-16-10-21(6,28-14(5)22)17(23)8-7-12(3)9-15-18(16)13(4)20(25)26-15/h12,15-16,18H,1,4,7-10H2,2-3,5-6H3/t12-,15+,16-,18-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 96.0 Ų
- LogP: 3.1