6β-Hydroxy-5β-Pregnane-3,20-Dione

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Properties Simple | Detailed

Formula C21H32O3
IUPAC Name (5r,6r,8r,9s,10r,13s,14s,17s)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 332.477 g·mol−1
Heat of Formation -736.8 ± 16.7 kJ·mol−1
Dipole Moment 2.02 ± 1.08 D
Volume 424.61 Å 3
Surface Area 330.64 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 0.83 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r,8r,9s,10r,13s,14s,17s)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • (5r,6r,8r,9s,10r,13s,14s,17s)-17-ethanoyl-6-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
  • pregnane-3,20-dione, 6-hydroxy-, (5beta,6beta)-
CAS Number(s)
  • 57967-98-3
InChIKey UUPIPRLEJNRKGW-NODUQLCWSA-N
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