Strategic elements in computer-assisted retrosynthesis: A case study of the pupukeanane natural products.

ABSTRACT: Computer-assisted synthesis planning represents a growing area of research, especially for complex molecule synthesis. Here, we present a case study involving the pupukeanane natural products, which are complex, marine-derived, natural products with unique tricyclic scaffolds. Proposed routes to members of each skeletal class informed by pathways generated using the program Synthia^™ are compared to previous syntheses of these molecules. In addition, novel synthesis routes are proposed to pupukeanane congeners that have not been prepared previously.

SUBMITTER: Hardy MA 

PROVIDER: S-EPMC9893929 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature