Molecule ID: 14356996

IUPAC Name: [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4-acetyloxy-4a-(acetyloxymethyl)-1,2-dimethyl-8-[(E)-2-methylbut-2-enoyl]oxyspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl]-1-(5-oxo-2H-furan-3-yl)ethyl] (2S)-2-methylbutanoate

Description: The molecule is a diterpene lactone isolated from the whole plant of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.

SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(=O)[C@@H](C)CC)C3=CC(=O)OC3)[C@@H]12

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

InChI: InChI=1S/C34H48O11/c1-9-19(3)30(38)44-25-11-12-33(17-42-33)34(18-41-22(6)35)27(43-23(7)36)13-21(5)32(8,29(25)34)15-26(24-14-28(37)40-16-24)45-31(39)20(4)10-2/h9,14,20-21,25-27,29H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 4.2