Computation-Enhanced Structure Elucidation of Cyclopropane-Containing Polyketides Ikeiamides A-M

Abstract

Ikeiamides A-M (1-13), cyclopropane-containing polyketides, were isolated from a marine Caldora sp. cyanobacterium. Although 1-13 are chemically unstable compounds and nine were obtained only in trace quantities (<1 mg), their structures were elucidated through the extensive application of computational chemistry, including DP4 and CP3 methods. This study provides a compelling demonstration of the utility of computational approaches in the structural elucidation of scarce and labile natural products.