(4Ar,4Bs,6As,7R,9As,9Br)-7-Acetyl-11-Chloro-4A,6A-Dimethyl-2-Oxo-3,4,4A,4B,5,6,6A,7,8,9,9A,9B-Dodecahydro-2H-Indeno[4,5-H]Isoquinolin-7-Yl Acetate

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Properties Simple | Detailed

Formula C22H28ClNO4
IUPAC Name [(1r,3as,3br,9ar,9bs,11as)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-3,3a,3b,8,9,9b,10,11-octahydro-2h-indeno[4,5-h]isoquinolin-1-yl] acetate
Molecular Mass 405.915 g·mol−1
Heat of Formation -777.7 ± 16.7 kJ·mol−1
Dipole Moment 5.76 ± 1.08 D
Volume 474.0 Å 3
Surface Area 371.11 Å 2
HOMO Energy -9.63 ± 0.55 eV
LUMO Energy -0.87 ± eV
Point Group Symmetry C1
Synonyms
  • 17-acetoxy-6-chloro-2-azapregna-4,6-diene-3,20-dione
  • 2-azachlormadinone acetate
  • [(1r,3as,3br,9ar,9bs,11as)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-3,3a,3b,8,9,9b,10,11-octahydro-2h-indeno[4,5-h]isoquinolin-1-yl] acetate
  • [(1r,3as,3br,9ar,9bs,11as)-5-chloro-1-ethanoyl-9a,11a-dimethyl-7-oxo-3,3a,3b,8,9,9b,10,11-octahydro-2h-indeno[4,5-h]isoquinolin-1-yl] ethanoate
  • acetic acid [(1r,3as,3br,9ar,9bs,11as)-1-acetyl-5-chloro-7-keto-9a,11a-dimethyl-3,3a,3b,8,9,9b,10,11-octahydro-2h-indeno[4,5-h]isoquinolin-1-yl] ester
  • acetic acid [(1r,3as,3br,9ar,9bs,11as)-1-acetyl-5-chloro-9a,11a-dimethyl-7-oxo-3,3a,3b,8,9,9b,10,11-octahydro-2h-indeno[4,5-h]isoquinolin-1-yl] ester
CAS Number(s)
  • 105165-23-9
InChIKey OOHUAUAZGBDNEC-OFUYBIASSA-N
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Elements H C N O Cl