17β-Hydroxy-7Alpha-Methylestr-5-En-3-One Acetate

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Properties Simple | Detailed

Formula C21H30O3
IUPAC Name [(7s,8r,9s,10r,13s,14s,17s)-7,13-dimethyl-3-oxo-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 330.461 g·mol−1
Heat of Formation -686.3 ± 16.7 kJ·mol−1
Dipole Moment 3.70 ± 1.08 D
Volume 423.75 Å 3
Surface Area 345.55 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy 0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (7alpha,17beta)-17-(acetyloxy)-7-methylestr-5-en-3-one
  • [(7s,8r,9s,10r,13s,14s,17s)-7,13-dimethyl-3-oxo-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
  • [(7s,8r,9s,10r,13s,14s,17s)-7,13-dimethyl-3-oxo-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(7s,8r,9s,10r,13s,14s,17s)-7,13-dimethyl-3-oxo-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 54793-00-9
InChIKey ALLJVVXGNATYQD-XQVQQVTHSA-N
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