3B,17A,21-Trihydroxypregn-5-En-20-One

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Properties Simple | Detailed

Formula C21H32O4
IUPAC Name 1-[(3s,8r,9s,10r,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone
Molecular Mass 348.476 g·mol−1
Heat of Formation -869.4 ± 16.7 kJ·mol−1
Dipole Moment 3.10 ± 1.08 D
Volume 434.03 Å 3
Surface Area 341.1 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy 0.38 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s,8r,9s,10r,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone
  • 1-[(3s,8r,9s,10r,13s,14s,17r)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
  • 17, 21-dihydroxypregnenolone
  • 3beta,17,21-trihydroxypregn-5-en-20-one
CAS Number(s)
  • 1167-48-2
InChIKey JNHJGXQUDOYJAK-IYRCEVNGSA-N
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