12β-Bromoacetoxy-4-Estrene-3,17-Dione

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Properties Simple | Detailed

Formula C20H25BrO4
IUPAC Name [(8r,9s,10r,12r,13r,14s)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-bromoacetate
Molecular Mass 409.314 g·mol−1
Heat of Formation -749.4 ± 16.7 kJ·mol−1
Dipole Moment 5.82 ± 1.08 D
Volume 441.07 Å 3
Surface Area 354.98 Å 2
HOMO Energy -9.89 ± 0.55 eV
LUMO Energy 2.70 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [(8r,9s,10r,12r,13r,14s)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] ester
  • 2-bromoacetic acid [(8r,9s,10r,12r,13r,14s)-3,17-diketo-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] ester
  • [(8r,9s,10r,12r,13r,14s)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-bromoacetate
  • [(8r,9s,10r,12r,13r,14s)-13-methyl-3,17-dioxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-bromoethanoate
  • estr-4-ene-3,17-dione, 12-((bromoacetyl)oxy)-, (12beta)-
CAS Number(s)
  • 64890-82-0
InChIKey JRLXJPBMRVSJFG-NMXKSOGJSA-N
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Elements H C O Br