Molecule ID: 11235450

IUPAC Name: methyl (4aR,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate

Description: The molecule is a tetracyclic 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 tertiary alcohol, a tetracyclic diterpenoid and a methyl ester.

SMILES: COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CCC(=O)[C@]21C

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

InChI: InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15+,18+,19-,22+,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: 2.1