3Β-Hydroxypregna-5,7-Diene-20-One

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Properties Simple | Detailed

Formula C21H30O2
IUPAC Name 1-[(3s,9s,10r,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 314.462 g·mol−1
Heat of Formation -444.4 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 407.4 Å 3
Surface Area 323.74 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 0.35 ± eV
Point Group Symmetry C1
Synonyms
  • 1-[(3s,9s,10r,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
  • 3-hydroxy-5,7-pregnadien-20-one
  • 3beta-hydroxy-5,7-pregnadien-20-one
  • pregna-5,7-dien-20-one, 3-hydroxy-, (3beta)-
InChIKey QTVNPWWLYMFLEI-UIALTGQGSA-N
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