Molecule ID: 53355682

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

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

SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](O)[C@]21CO1

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

InChI: InChI=1S/C24H36O8/c1-13-9-20(31-15(3)26)23(11-29-14(2)25)17(5-6-18(27)24(23)12-30-24)22(13,4)19-10-16-7-8-28-21(16)32-19/h13,16-21,27H,5-12H2,1-4H3/t13-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 1.9