(7α,11Beta,16α)-21-Acetoxy-7-Bromo-11-Hydroxy-16-Methyl-3,20-Dioxopregna-1,4-Dien-17-Yl Benzoate

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Formula C31H35BrO7
IUPAC Name [(7r,8s,9s,10r,11s,13s,14s,16r,17r)-7-bromo-17-(2-formyloxyacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 599.509 g·mol−1
Heat of Formation -1099.1 ± 16.7 kJ·mol−1
Dipole Moment 4.68 ± 1.08 D
Volume 641.86 Å 3
Surface Area 488.08 Å 2
HOMO Energy -9.86 ± 0.55 eV
LUMO Energy -0.93 ± eV
Point Group Symmetry C1
Synonyms
  • 7alpha-bromo-16alpha-methylprednisolone 17-benzoate 21-acetate
  • [(7r,8s,9s,10r,11s,13s,14s,16r,17r)-17-(2-acetoxyacetyl)-7-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] benzoate
  • [(7r,8s,9s,10r,11s,13s,14s,16r,17r)-17-(2-acetyloxyacetyl)-7-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] benzoate
  • [(7r,8s,9s,10r,11s,13s,14s,16r,17r)-17-(2-acetyloxyethanoyl)-7-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] benzoate
  • benzoic acid [(7r,8s,9s,10r,11s,13s,14s,16r,17r)-17-(2-acetoxy-1-oxoethyl)-7-bromo-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] ester
  • benzoic acid [(7r,8s,9s,10r,11s,13s,14s,16r,17r)-17-(2-acetoxyacetyl)-7-bromo-11-hydroxy-3-keto-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-17-yl] ester
  • pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-17-(benzoyloxy)-7-bromo-11-hydroxy-16-methyl-, (7alpha,11beta,16alpha)-
  • sch 23409
  • sch-23409
CAS Number(s)
  • 67212-62-8
InChIKey ZDRFYHPNXXPAGN-WWZZPOJZSA-N
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Elements H C Br O