17,21-Dihydroxy-5β-Pregn-2-Ene-1,11,20-Trione

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Properties Simple | Detailed

Formula C21H28O5
IUPAC Name (5r,8s,9s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,11-dione
Molecular Mass 360.444 g·mol−1
Heat of Formation -913.4 ± 16.7 kJ·mol−1
Dipole Moment 8.68 ± 1.08 D
Volume 429.53 Å 3
Surface Area 332.23 Å 2
HOMO Energy -9.59 ± 0.55 eV
LUMO Energy 3.07 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,8s,9s,10s,13s,14s,17r)-17-glycoloyl-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,11-quinone
  • (5r,8s,9s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,11-dione
  • (5r,8s,9s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,11-dione
  • (5r,8s,9s,10s,13s,14s,17r)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-4,5,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-1,11-dione
  • pregn-2-ene-1,11,20-trione, 17,21-dihydroxy-, (5beta)-
CAS Number(s)
  • 42947-81-9
InChIKey XSQSKVNFSNWKKP-XAFDRUEVSA-N
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