Molecule ID: 11419457

IUPAC Name: [(1S,8S,11R,12S,13R,17S,18S,19R)-12-acetyloxy-13-hydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-17-yl] acetate

Description: The molecule is a diterpenoid lactone isolated from the seed kernels of Caesalpinia crista that has been found to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an acetate ester, a cyclic ether, a tertiary alcohol and a diterpene lactone.

SMILES: CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@@H]34)[C@@]12C

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

InChI: InChI=1S/C24H30O8/c1-11(25)30-16-6-8-22(3,4)24(28)20(31-12(2)26)19-18-14(23(16,24)5)10-15-13(7-9-29-15)17(18)21(27)32-19/h7,9,14,16-20,28H,6,8,10H2,1-5H3/t14-,16-,17+,18+,19+,20-,23-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 2.5