21-Hydroxy-3,20-Dioxopregna-4,9(11)-Dien-17-Yl Butyrate

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Properties Simple | Detailed

Formula C25H34O5
IUPAC Name [(8s,10s,13s,14s,17r)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate
Molecular Mass 414.534 g·mol−1
Heat of Formation -964.1 ± 16.7 kJ·mol−1
Dipole Moment 2.26 ± 1.08 D
Volume 517.24 Å 3
Surface Area 406.7 Å 2
HOMO Energy -9.70 ± 0.55 eV
LUMO Energy 2.91 ± eV
Point Group Symmetry C1
Synonyms
  • [(8s,10s,13s,14s,17r)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate
  • [(8s,10s,13s,14s,17r)-17-(2-hydroxyethanoyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl] butanoate
  • butanoic acid [(8s,10s,13s,14s,17r)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
  • butyric acid [(8s,10s,13s,14s,17r)-17-glycoloyl-3-keto-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
InChIKey IMSKTQNPYUKZMB-AMMWCUJOSA-N
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