Molecule ID: 11248550

IUPAC Name: [(1R,2S,3S,4aR,6aR,11aS,11bS)-1,3-diacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-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, an enone, a tertiary alcohol, a diterpenoid and an aromatic ketone.

SMILES: CC(=O)O[C@H]1[C@@H](OC(C)=O)C(C)(C)[C@]2(O)CC[C@H]3C(=O)c4ccoc4C[C@@H]3[C@@]2(C)[C@H]1OC(C)=O

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

InChI: InChI=1S/C25H32O9/c1-12(26)32-20-21(33-13(2)27)23(4,5)25(30)9-7-15-17(24(25,6)22(20)34-14(3)28)11-18-16(19(15)29)8-10-31-18/h8,10,15,17,20-22,30H,7,9,11H2,1-6H3/t15-,17+,20+,21-,22+,24+,25-/m1/s1

Molecular Properties:
- Polar Surface Area: 129.0 Ų
- LogP: 2.2