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ACD/Labs Blog

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.

Mikhail Elyashberg
Hirozumi and coworkers wanted to confirm the reported structure of Mauritamide B (molecular formula C14H20Br2N6O5S) given that it was determined using an unusual 4JCH HMBC correlation (C-15/ H-19). They synthesized the racemic proposed structure and determined that the true structure was indeed different. We used Structure Elucidator Suite to test their findings, again proving the usefulness of this tool in avoiding the cost of structure synthesis to verify a structure.

Mikhail Elyashberg
In this compound the riboflavin skeleton was supplemented by the formation of two additional fused heterocycles through a novel C−C bond and an oxygen bridge on the riboflavin backbone. The structure of mantidisflavin A (molecular formula C17H19N4O6) was elucidated using 1D and 2D NMR spectra in combination with HR-ESI-MS and IR.

Bara Townsend
As drug discovery expands beyond traditional boundaries, complex small molecules like PROTACs challenge old rules. Discover how ACD/Labs' predictive platforms help scientists design bioavailable, scalable drugs in the evolving ‘bRo5’ space with precision and confidence.

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