Molecule ID: 131021

IUPAC Name: [(3aR,4S,6R,10S,11S,11aS)-6-acetyloxy-11-hydroxy-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 a germacranolide, an acetate ester, a cyclic ketone and a secondary alcohol.

SMILES: C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@H](O)[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][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C@@H1][Ring1][#Branch1][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C21H28O8/c1-10(2)19(25)27-14-9-21(6,29-13(5)22)15(23)8-7-11(3)17(24)18-16(14)12(4)20(26)28-18/h11,14,16-18,24H,1,4,7-9H2,2-3,5-6H3/t11-,14-,16+,17-,18-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 2.1