19,21-Dihydroxypregn-4-Ene-3,20-Dione

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Properties Simple | Detailed

Formula C21H30O4
IUPAC Name (8s,9s,10s,13s,14s,17s)-17-(2-hydroxyacetyl)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 346.461 g·mol−1
Heat of Formation -800.6 ± 16.7 kJ·mol−1
Dipole Moment 3.57 ± 1.08 D
Volume 426.85 Å 3
Surface Area 335.98 Å 2
HOMO Energy -9.91 ± 0.55 eV
LUMO Energy -0.26 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10s,13s,14s,17s)-10-(hydroxymethyl)-17-(2-hydroxy-1-oxoethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10s,13s,14s,17s)-17-(2-hydroxyacetyl)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10s,13s,14s,17s)-17-(2-hydroxyethanoyl)-10-(hydroxymethyl)-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • (8s,9s,10s,13s,14s,17s)-17-glycoloyl-13-methyl-10-methylol-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
  • 19-hydroxydeoxycorticosterone
CAS Number(s)
  • 2394-23-2
InChIKey LFISWQXWWGJHBL-ZOCXKQACSA-N
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