(20Z)-17,20,21-Trihydroxypregna-1,4,20-Triene-3,11-Dione

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Properties Simple | Detailed

Formula C21H26O5
IUPAC Name (8s,9s,10r,13s,14s,17r)-17-[(z)-1,2-dihydroxyvinyl]-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
Molecular Mass 358.428 g·mol−1
Heat of Formation -806.5 ± 16.7 kJ·mol−1
Dipole Moment 7.29 ± 1.08 D
Volume 425.59 Å 3
Surface Area 335.37 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy 2.63 ± eV
Point Group Symmetry C1
Synonyms
  • (8s,9s,10r,13s,14s,17r)-17-[(z)-1,2-dihydroxyethenyl]-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
  • (8s,9s,10r,13s,14s,17r)-17-[(z)-1,2-dihydroxyvinyl]-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
  • (8s,9s,10r,13s,14s,17r)-17-[(z)-1,2-dihydroxyvinyl]-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-quinone
  • 1,4 pregnadiene-17alpha,21-diol-3,11,20-trione
InChIKey WZTZVUUYKIOIRV-LMZHSBCYSA-N
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