21-Hydroxypregna-1,4-Diene-3,11,20-Trione

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Properties Simple | Detailed

Formula C21H26O4
IUPAC Name (8s,9s,10r,13s,14s,17s)-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthrene-3,11-dione
Molecular Mass 342.429 g·mol−1
Heat of Formation -657.4 ± 16.7 kJ·mol−1
Dipole Moment 4.14 ± 1.08 D
Volume 416.52 Å 3
Surface Area 330.14 Å 2
HOMO Energy -9.90 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,13s,14s,17s)-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthrene-3,11-dione
  • (8s,9s,10r,13s,14s,17s)-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthrene-3,11-dione
  • (8s,9s,10r,13s,14s,17s)-17-(2-hydroxyethanoyl)-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthrene-3,11-dione
  • (8s,9s,10r,13s,14s,17s)-17-glycoloyl-10,13-dimethyl-7,8,9,12,14,15,16,17-octahydro-6h-cyclopenta[a]phenanthrene-3,11-quinone
  • pregna-1,4-diene-3,11,20-trione, 21-hydroxy-
CAS Number(s)
  • 67067-81-6
InChIKey HPXOYVSJRIINKV-KJQYFISQSA-N
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