(11α)-9-Fluoro-11,17,21-Trihydroxypregna-1,4-Diene-3,20-Dione

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Formula C21H27FO5
IUPAC Name (8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 378.434 g·mol−1
Heat of Formation -1057.9 ± 16.7 kJ·mol−1
Dipole Moment 5.69 ± 1.08 D
Volume 437.75 Å 3
Surface Area 340.76 Å 2
HOMO Energy -9.77 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11r,13s,14s,17r)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
  • (8s,9r,10s,11r,13s,14s,17r)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
InChIKey WAIJIHDWAKJCBX-YNZBODFESA-N
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