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ACD/Labs Blog

Daria Thorp
Revvity Signals’ planned acquisition of ACD/Labs brings together two leading scientific software portfolios, promising deeper integration, expanded workflows, and enhanced data, automation, and analytical capabilities to better support chemistry, pharmaceutical R&D, and end-to-end scientific decision-making.

Mikhail Elyashberg
According to Crew’s rule, if the ratio of the number of hydrogen atoms to the number of skeletal atoms in a molecule is less than one, then significant difficulties typically arise in elucidating the structure using one- and two-dimensional NMR spectroscopy. It was interesting to see how ACD/Structure Elucidator handles this problem in an “ab initio” mode with Spiromastixone Z4 (molecular formula C20H19Br3O5).

Bara Townsend
Andrius Sazonovas, ACD/Labs Head of Development of Percepta, shares the key takeaways from the annual PhysChem Forum meeting that brings together scientists from industry and academia to discuss physical chemistry, ADME and toxicity.

Baljit Bains
Deformulation, breaking down drug products into components is vital but traditionally slow and complex. Modern workflows integrate LC/MS, GC/MS, automation, and centralized databases to streamline analysis, boost reproducibility, and accelerate decisions. ACD/Labs software helps scientists cut effort, improve accuracy, and stay competitive.

Sarah Srokosz
Coupling in proton NMR coupling contains information vital to elucidating chemical structures. Discover how recognizing multiplicity, coupling constants, and higher-order effects enables chemists to deduce structures quickly.

Mikhail Elyashberg
An unprecedented structure of Herqupenoid A containing a multicyclic, caged 2,7-dioxatetracyclo[5.4.0.04,11.05,9]hendecane fragment with an unprecedented 5/5/6/5-fused ring skeleton (molecular formula C24H34O6) was elucidated with the help of Structure Elucidator, fully automatically in 7 seconds.

Bara Townsend
Predicting pKa isn’t just computational, it’s about understanding chemical behavior. Learn about the science behind pKa, how different pKa predictors work, and how ACD/Labs’ tools help chemists and regulators anticipate molecular behavior before synthesis or testing begins.

Mikhail Elyashberg
The complex and unusual structure of Canumycin C (molecular formula C25H26Cl2O6) was determined with Structure Elucidation Suite in 12 minutes. Of note, is that when the evident three carbonyl groups were drawn manually in the MCD, the same 107 structures were generated in 40s, demonstrating the usefulness of imposing constraints that cannot lead to mistaken solutions.

Mikhail Elyashberg
Our structure elucidation of Myrtinol E (molecular formula C20H20O7) confirmed the structure proposed by the authors, but found two pairs of chemical shifts that were incorrectly assigned. This is a consequence of the fact that the new structures described have not been verified by predicting chemical shifts using empirical or DFT methods.

Sherry Myles
Discover the evolution of chemical nomenclature and how ACD/Name has set the standard for precision in naming chemical compounds. With over 30 years of continuous development, ACD/Name integrates IUPAC rules, CAS standards, and advanced algorithms to deliver accurate, up-to-date names for complex structures.

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