Methylnaltrexone bromide methanol monosolvate

In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclopropylmethyl-4a,9-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C21H26NO4+·Br−·CH3OH, two of the three six-membered rin...

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Bibliographic Details
Main Authors: Xinbo Zhou, Song Li, Zhibing Zheng, Xu Cai, Guoqing Li
Format: Article
Language:English
Published: International Union of Crystallography 2012-03-01
Series:Acta Crystallographica Section E
Online Access:http://scripts.iucr.org/cgi-bin/paper?S1600536812005545
Description
Summary:In the title compound [systematic name: (4R,4aS,7aR,12bS)-3-cyclopropylmethyl-4a,9-hydroxy-7-oxo-2,3,4,4a,5,6,7,7a-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium bromide methanol monosolvate], C21H26NO4+·Br−·CH3OH, two of the three six-membered rings adopt chair conformations while the third, which contains a C=C double bond, adopts an approximate half-boat conformation. The 2,3-dihydrofuran ring adopts an envelope conformation. In the crystal, the components are linked by O—H...O and O—H...Br hydrogen bonds. The absolute stereochemistry was inferred from one of the starting materials.
ISSN:1600-5368