Molecule ID: 53355578

IUPAC Name: [(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-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-methylpropanoate

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]1C[C@@H](O)[C@H](OC(=O)C(C)C)[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@@H1][Branch1][C][O][C@H1][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C@][Ring2][Ring1][#C][C][O][Ring1][Ring1]

InChI: InChI=1S/C28H42O10/c1-14(2)24(32)38-23-19(31)11-20-26(6,21-10-18-7-8-33-25(18)37-21)15(3)9-22(36-17(5)30)27(20,12-34-16(4)29)28(23)13-35-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18-,19-,20-,21+,22+,23+,25+,26+,27+,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 2.5