Molecule ID: 53355683

IUPAC Name: [(1R,2S,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)-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. 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]1CC[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][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/C29H44O10/c1-7-15(2)25(33)37-21-9-8-20-27(6,22-11-19-12-24(32)39-26(19)38-22)16(3)10-23(36-18(5)31)28(20,13-34-17(4)30)29(21)14-35-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15?,16-,19+,20-,21+,22+,23+,24?,26-,27+,28+,29-/m1/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 3.3