Molecule ID: 53465564

IUPAC Name: [(1S)-2-[(1S,2R,4S,4aR,5R,8R,8aR)-4,8-diacetyloxy-4a-(acetyloxymethyl)-5-(chloromethyl)-5-hydroxy-1,2-dimethyl-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 and has been shown to exhibit neuroprotective activity. It has a role as a plant metabolite and a neuroprotective agent. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.

SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]2(O)CCl)C1=CC(=O)OC1

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

InChI: InChI=1S/C31H45ClO11/c1-8-17(2)28(37)43-24(22-12-26(36)39-14-22)13-29(7)18(3)11-25(42-21(6)35)31(16-40-19(4)33)27(29)23(41-20(5)34)9-10-30(31,38)15-32/h12,17-18,23-25,27,38H,8-11,13-16H2,1-7H3/t17-,18+,23+,24-,25-,27+,29-,30-,31+/m0/s1

Molecular Properties:
- Polar Surface Area: 152.0 Ų
- LogP: 3.3