17,21-Dihydroxypregna-4,9(11)-Diene-3,20-Dione

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Properties Simple | Detailed

Formula C21H28O4
IUPAC Name (8s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
Molecular Mass 344.445 g·mol−1
Heat of Formation -735.3 ± 16.7 kJ·mol−1
Dipole Moment 3.00 ± 1.08 D
Volume 424.89 Å 3
Surface Area 335.76 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy -0.12 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,10s,13s,14s,17r)-17-glycoloyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
  • (8s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one
InChIKey BCFCRXOJOFDUMZ-ONKRVSLGSA-N
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