(3β,9β,10Alpha)-3,21-Dihydroxypregna-5,7-Dien-20-One

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Properties Simple | Detailed

Formula C21H30O3
IUPAC Name 2-hydroxy-1-[(3s,9r,10s,13s,14r,17s)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular Mass 330.461 g·mol−1
Heat of Formation -603.3 ± 16.7 kJ·mol−1
Dipole Moment 4.60 ± 1.08 D
Volume 414.78 Å 3
Surface Area 330.79 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 0.26 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hydroxy-1-[(3s,9r,10s,13s,14r,17s)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]ethanone
  • 21-hydroxy-9beta,10alpha-pregna-5,7-diene-3-ol-20-one
  • metabolite m
  • pregna-5,7-dien-20-one, 3,21-dihydroxy-, (3beta,9beta,10alpha)-
CAS Number(s)
  • 86416-32-2
InChIKey MGYSTOQOSMRLQF-JZUJSFITSA-N
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