Molecule ID: 11362101

IUPAC Name: [(1S,3R,5R,6aS,7R,8R,10aS)-1-acetyloxy-5-hydroxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-3-yl] acetate

Description: The molecule is a diterpenoid of the clerodane group isolated from the bark of Casearia grewiifolia and has been shown to exhibit antimalarial and antimycobacterial activity. It has a role as a metabolite, an antimalarial and an antimycobacterial drug. It is an acetate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.

SMILES: C=C/C(C)=C\C[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O

SELFIES: [C][=C][/C][Branch1][C][C][=C][\C][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C][C@@][C][=Branch1][N][=C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=N][Ring1][#Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C@H1][Ring1][=C][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C24H34O6/c1-7-14(2)8-10-23(6)15(3)9-11-24-19(12-18(27)13-20(23)24)21(28-16(4)25)30-22(24)29-17(5)26/h7-8,12,15,18,20-22,27H,1,9-11,13H2,2-6H3/b14-8-/t15-,18+,20+,21+,22-,23-,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 82.1 Ų
- LogP: 4.2