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12?,14-Dihy-droxy-3-oxo-5?,20(22)-cardenolide monohydrate.

ABSTRACT: The title compound, digoxigenone, C(23)H(30)O(5)·H(2)O, was biotransformed from digoxigenin. In the crystal, inter-molecular O-H?O hydrogen bonds contribute to the formation of a three-dimensional supra-molecular structure. The title compound has three fused six-membered rings (A,B,C) and two non-fused five-membered rings (D,E). As in other structures, compound nucleus has a cis-trans-cis conformation for the A-B,B-C,C-D ring junctions with rings A, B and C exhibiting chair conformations.

SUBMITTER: He CJ

PROVIDER: S-EPMC3009025 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

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12β,14-Dihy-droxy-3-oxo-5β,20(22)-cardenolide monohydrate.

He Chao-Jun CJ Wang Min M Sun Hua H Liu Zeng-Bing ZB Fu Yu-Wan YW

Acta crystallographica. Section E, Structure reports online 20101002 Pt 11

The title compound, digoxigenone, C(23)H(30)O(5)·H(2)O, was biotransformed from digoxigenin. In the crystal, inter-molecular O-H⋯O hydrogen bonds contribute to the formation of a three-dimensional supra-molecular structure. The title compound has three fused six-membered rings (A,B,C) and two non-fused five-membered rings (D,E). As in other structures, compound nucleus has a cis-trans-cis conformation for the A-B,B-C,C-D ring junctions with rings A, B and C exhibiting chair conformations. ...[more]

PMID: 21588919

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