Molecule ID: 11165955

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

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 and a tetracyclic diterpenoid.

SMILES: C=C1c2ccoc2C[C@H]2[C@H]1CC[C@@]1(O)C(C)(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]21C

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

InChI: InChI=1S/C24H32O6/c1-13-16-7-9-24(27)22(4,5)20(29-14(2)25)12-21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10,16,18,20-21,27H,1,7,9,11-12H2,2-6H3/t16-,18-,20+,21-,23-,24+/m0/s1

Molecular Properties:
- Polar Surface Area: 86.0 Ų
- LogP: 3.3