Molecule ID: 53465565

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

Description: The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, an organochlorine compound, a tertiary alcohol and a carbobicyclic compound. It derives from a tiglic acid.

SMILES: C/C=C(\C)C(=O)O[C@@H]1CC[C@](O)(CCl)[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][C][O][Branch1][Ring1][C][Cl][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/C34H49ClO11/c1-9-19(3)30(39)45-25-11-12-33(41,17-35)34(18-43-22(6)36)27(44-23(7)37)13-21(5)32(8,29(25)34)15-26(24-14-28(38)42-16-24)46-31(40)20(4)10-2/h9,14,20-21,25-27,29,41H,10-13,15-18H2,1-8H3/b19-9+/t20-,21+,25+,26-,27-,29+,32-,33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 4.5