(6α)-6-Hydroxy-6-Methyl-3,20-Dioxopregn-4-En-17-Yl Acetate

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Properties Simple | Detailed

Formula C24H34O5
IUPAC Name [(6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 402.524 g·mol−1
Heat of Formation -1055.5 ± 16.7 kJ·mol−1
Dipole Moment 2.72 ± 1.08 D
Volume 499.06 Å 3
Surface Area 379.44 Å 2
HOMO Energy -9.89 ± 0.55 eV
LUMO Energy -0.20 ± eV
Point Group Symmetry C1
Synonyms
  • [(6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(6s,8r,9s,10r,13s,14s,17r)-17-ethanoyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-hydroxy-6,10,13-trimethyl-3-oxo-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey BIIFPBLHBAQCTJ-NHYVCAMTSA-N
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