Molecule ID: 70697927

IUPAC Name: [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate

Description: The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as an antifeedant and a plant metabolite. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.

SMILES: CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2

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

InChI: InChI=1S/C29H44O11/c1-7-14(2)25(34)40-24-19(32)11-20-27(6,21-9-18-10-23(33)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32-33H,7-13H2,1-6H3/t14?,15-,18+,19-,20-,21+,22+,23?,24+,26-,27+,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 2.3