(3α,5Beta,20S)-3,17,20-Trihydroxypregnan-11-One

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Properties Simple | Detailed

Formula C21H34O4
IUPAC Name (3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-17-[(1s)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
Molecular Mass 350.492 g·mol−1
Heat of Formation -984.4 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 440.12 Å 3
Surface Area 336.26 Å 2
HOMO Energy -9.76 ± 0.55 eV
LUMO Energy 3.85 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,5r,8s,9s,10s,13s,14s,17r)-3,17-dihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-11-one
  • 3.alpha.,17.alpha.,20.alpha.-trihydroxy-5.beta.-pregnan-11-one
  • 5.beta.-pregnan-11-one, 3.alpha.,17,20.alpha.-trihydroxy-
  • 5.beta.-pregnane-3.alpha.,17.alpha.,20.alpha.-triol-11-one
  • pregnan-11-one, 3,17,20-trihydroxy-, (3.alpha.,5.beta.,20s)-
  • pregnane-3.alpha.,17.alpha.,20.alpha.-triol-11-one
CAS Number(s)
  • 603-99-6
InChIKey WKFXHNDWEHDGQD-ZQRGSSBZSA-N
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