(1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate

The title compound, C(35)H(57)NO(3)·0.25H(2)O, was synthesized from de­oxy­cholic acid followed by a protection, a Mitsonobu substitution, a Staudinger reduction, formation of an amide and final reduction in the lateral chain. The compound crystallizes in the P1 space group with four steroid mol­ecu...

Descripción completa

Detalles Bibliográficos
Autores principales: Campos Fernandez, Cristian, Procupez-Schtirbu, R., Soto-Tellini, V. H., Salazar, J. C., Jancik, Vojtech
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Data Reports
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638062/
https://www.ncbi.nlm.nih.gov/pubmed/36405850
http://dx.doi.org/10.1107/S2414314622009476
_version_ 1784825324007063552
author Campos Fernandez, Cristian
Procupez-Schtirbu, R.
Soto-Tellini, V. H.
Salazar, J. C.
Jancik, Vojtech
author_facet Campos Fernandez, Cristian
Procupez-Schtirbu, R.
Soto-Tellini, V. H.
Salazar, J. C.
Jancik, Vojtech
author_sort Campos Fernandez, Cristian
collection PubMed
description The title compound, C(35)H(57)NO(3)·0.25H(2)O, was synthesized from de­oxy­cholic acid followed by a protection, a Mitsonobu substitution, a Staudinger reduction, formation of an amide and final reduction in the lateral chain. The compound crystallizes in the P1 space group with four steroid mol­ecules and one water mol­ecule in the triclinic cell unit. The crystal structure features O—H⋯O hydrogen bonding. The crystal studied was refined as a non-merohedral twin. [Image: see text]
format Online
Article
Text
id pubmed-9638062
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher International Union of Crystallography
record_format MEDLINE/PubMed
spelling pubmed-96380622022-11-18 (1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate Campos Fernandez, Cristian Procupez-Schtirbu, R. Soto-Tellini, V. H. Salazar, J. C. Jancik, Vojtech IUCrdata Data Reports The title compound, C(35)H(57)NO(3)·0.25H(2)O, was synthesized from de­oxy­cholic acid followed by a protection, a Mitsonobu substitution, a Staudinger reduction, formation of an amide and final reduction in the lateral chain. The compound crystallizes in the P1 space group with four steroid mol­ecules and one water mol­ecule in the triclinic cell unit. The crystal structure features O—H⋯O hydrogen bonding. The crystal studied was refined as a non-merohedral twin. [Image: see text] International Union of Crystallography 2022-10-11 /pmc/articles/PMC9638062/ /pubmed/36405850 http://dx.doi.org/10.1107/S2414314622009476 Text en © Campos Fernandez et al. 2022 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Data Reports
Campos Fernandez, Cristian
Procupez-Schtirbu, R.
Soto-Tellini, V. H.
Salazar, J. C.
Jancik, Vojtech
(1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
title (1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
title_full (1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
title_fullStr (1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
title_full_unstemmed (1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
title_short (1S,3R)-N-{(3S,10S,12S,13R,17R)-12-Hy­droxy-17-[(R)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1H-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
title_sort (1s,3r)-n-{(3s,10s,12s,13r,17r)-12-hy­droxy-17-[(r)-5-hy­droxy­pentan-2-yl]-10,13-di­methyl­hexa­deca­hydro-1h-cyclo­penta­[a]phenanthren-3-yl}adamantane-1-carboxamide 0.25-hydrate
topic Data Reports
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9638062/
https://www.ncbi.nlm.nih.gov/pubmed/36405850
http://dx.doi.org/10.1107/S2414314622009476
work_keys_str_mv AT camposfernandezcristian 1s3rn3s10s12s13r17r12hydroxy17r5hydroxypentan2yl1013dimethylhexadecahydro1hcyclopentaaphenanthren3yladamantane1carboxamide025hydrate
AT procupezschtirbur 1s3rn3s10s12s13r17r12hydroxy17r5hydroxypentan2yl1013dimethylhexadecahydro1hcyclopentaaphenanthren3yladamantane1carboxamide025hydrate
AT sototellinivh 1s3rn3s10s12s13r17r12hydroxy17r5hydroxypentan2yl1013dimethylhexadecahydro1hcyclopentaaphenanthren3yladamantane1carboxamide025hydrate
AT salazarjc 1s3rn3s10s12s13r17r12hydroxy17r5hydroxypentan2yl1013dimethylhexadecahydro1hcyclopentaaphenanthren3yladamantane1carboxamide025hydrate
AT jancikvojtech 1s3rn3s10s12s13r17r12hydroxy17r5hydroxypentan2yl1013dimethylhexadecahydro1hcyclopentaaphenanthren3yladamantane1carboxamide025hydrate

Ejemplares similares