Molecule ID: 53465644

IUPAC Name: [(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)spiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-9-yl]methyl acetate

Description: The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.

SMILES: CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@]14CO4)[C@H]32

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

InChI: InChI=1S/C24H32O8/c1-13-7-19(31-15(3)26)24(12-29-14(2)25)21-17(5-6-23(24)11-30-23)32-18(9-22(13,21)4)16-8-20(27)28-10-16/h8,13,17-19,21H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 101.0 Ų
- LogP: 1.4