Molecule ID: 11773291

IUPAC Name: [(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate

Description: The molecule is a diterpenoid 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 diterpenoid, an enone, a tertiary alcohol, a secondary alcohol and an aromatic ketone.

SMILES: CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)C[C@H](O)[C@H]3C(=O)c4ccoc4C[C@@H]3[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][C@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C@@H1][Ring1][#Branch2][C@@][Ring2][Ring1][=Branch1][Ring1][S][C]

InChI: InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1

Molecular Properties:
- Polar Surface Area: 97.0 Ų
- LogP: 2.1