Molecule ID: 53465642

IUPAC Name: [(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-10-(chloromethyl)-10-hydroxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-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 diterpene lactone, an organic heterotricyclic compound, an acetate ester, a butenolide, an organochlorine compound and a tertiary alcohol.

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@]1(O)CCl)[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][N][C][C][C@][Ring2][Ring1][Branch2][Branch1][C][O][C][Cl][C@H1][Ring2][Ring1][Ring1][Ring2][Ring1][N]

InChI: InChI=1S/C24H33ClO8/c1-13-7-19(32-15(3)27)24(12-31-14(2)26)21-17(5-6-23(24,29)11-25)33-18(9-22(13,21)4)16-8-20(28)30-10-16/h8,13,17-19,21,29H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 108.0 Ų
- LogP: 1.7