Manual construction and mathematics- and computer-aided counting of stereoisomers. The example of oligoinositols

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Two methods to obtain numbers of stereoisomers and of achiral stereoisomers of a given molecular structure are detailed on the example of di- and triinositols. The first method is manual exhaustive construction free of redundance of all stereoisomers, which is rendered feasible by symmetry considerations despite the large number of isomeric triinositols (82176). The second method is counting without constructing, made possible by use of a mathematical tool, the Cauchy-Frobenius lemma, which actually is a formalized manner of considering symmetry. The results are compared to those obtained by computer-aided stereoisomer generation using the program MOLGEN 3.5. It is demonstrated that in their results all three methods agree.
Translated title of the contributionManueller Aufbau und Mathematik - und das computergestützte Zählen von Stereoisomeren. Das Beispiel Oligoinositole.
Original languageEnglish
JournalJournal of Chemical Information and Computer Sciences
Volume44
Issue number5
Pages (from-to)1654-1665
Number of pages12
ISSN0095-2338
DOIs
Publication statusPublished - 28.09.2004
Externally publishedYes

Bibliographical note

Copyright 2004 American Chemical Society

DOI

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