Thioviridamide is an macrocyclic anti-cancer peptide with undefined stereocenters. The lack of fully-defined stereochemistry has prevented total synthesis of this desirable peptide. The DP4 -probability is a popular method for the elucidation of stereochemistry based upon assigned NMR chemical shifts. We have used DP4 to compute the probable configuration of thioviridamide. In addition, a benchmark study has been conducted by applying the same computation to three macrocyclic peptides with known stereochemistry. DP4 prediction of the stereochemistry of the thioviridamide macrocycle is reported. Validity of this prediction will be judged by accuracy of the computed benchmark peptides.

Evaluation of the stereochemistry of thioviridamide macrocycle using the DP4 probability

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