(11β,16β)-21-Chloro-9-Fluoro-11-Hydroxy-16-Methyl-3,20-Dioxopregna-1,4-Dien-17-Yl Butyrate

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Formula C25H18ClFO5
IUPAC Name [(8s,9r,10s,11s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
Molecular Mass 452.859 g·mol−1
Heat of Formation -1192.7 ± 16.7 kJ·mol−1
Dipole Moment 5.37 ± 1.08 D
Volume 557.44 Å 3
Surface Area 420.19 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • [(8s,9r,10s,11s,13s,14s,16s,17r)-17-(2-chloroethanoyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
  • butanoic acid [(8s,9r,10s,11s,13s,14s,16s,17r)-17-(2-chloro-1-oxoethyl)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester
  • butyric acid [(8s,9r,10s,11s,13s,14s,16s,17r)-17-(2-chloroacetyl)-9-fluoro-11-hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey DERCOWNWEPPIHD-SOMXGXJRSA-N
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Elements H C F O Cl