One new acyclic norditerpenoid, lamellodysideol (1) was isolated from the Indonesian marine sponge Lamellodysidea herbacea together with known phytol (2). The structure of 1 was determined on the basis of spectral evidence and by comparison with known related molecules including optical rotation data. The relative configurations of 1d and 2b were proposed using quantum chemical calculation of NMR chemical shifts at DFT levels. In addition, the relative configuration of 2b was also supported by Newman's rule of six and confirmed through Hehre's protocol. Compounds 1d and 2b showed toxicity against NBT-T2 cells assay at 10 µg/mL.
Keywords: DFT calculation; flexible natural products; stereochemistry; structure elucidation.