(17α)-17-Hydroxy-3-Oxopregn-4-En-20-Yn-19-Yl Acetate

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Properties Simple | Detailed

Formula C23H30O4
IUPAC Name [(8r,9s,10s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-10-yl]methyl acetate
Molecular Mass 370.482 g·mol−1
Heat of Formation -602.6 ± 16.7 kJ·mol−1
Dipole Moment 3.56 ± 1.08 D
Volume 417.54 Å 3
Surface Area 313.59 Å 2
HOMO Energy -9.75 ± 0.55 eV
LUMO Energy -0.00 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,10s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-10-yl]methyl acetate
  • [(8r,9s,10s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-10-yl]methyl ethanoate
  • acetic acid [(8r,9s,10s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-10-yl]methyl ester
  • acetic acid [(8r,9s,10s,13s,14s,17r)-17-ethynyl-17-hydroxy-3-keto-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthren-10-yl]methyl ester
InChIKey OEPHKFCKGBCXMV-CBZNWHGESA-N
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