(3β)-17-Hydroperoxy-3-Hydroxypregn-5-En-20-One

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Properties Simple | Detailed

Formula C21H32O4
IUPAC Name 1-[(3s,8r,9s,10r,13s,14s,17r)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Molecular Mass 348.476 g·mol−1
Heat of Formation -618.2 ± 16.7 kJ·mol−1
Dipole Moment 3.14 ± 1.08 D
Volume 433.82 Å 3
Surface Area 340.04 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s,8r,9s,10r,13s,14s,17r)-17-hydroperoxy-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
  • 17alpha-hydroperoxypregnenolone
  • pregnenolone 17alpha-hydroperoxide
CAS Number(s)
  • 34069-59-5
InChIKey QORSAKNHFYZSLZ-TVWVXWENSA-N
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