Alfaxalone

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Properties Simple | Detailed

Formula C21H32O3
IUPAC Name (3r,5s,8s,9s,10s,13s,14s,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Molecular Mass 332.477 g·mol−1
Heat of Formation -743.0 ± 16.7 kJ·mol−1
Dipole Moment 3.07 ± 1.08 D
Volume 422.96 Å 3
Surface Area 328.8 Å 2
HOMO Energy -9.71 ± 0.55 eV
LUMO Energy 0.82 ± eV
Point Group Symmetry C1
Synonyms
  • (3-alpha,5-alpha)-3-hydroxypregnane-11,20-dione
  • (3alpha,5alpha)-3-hydroxypregnane-11,20-dione
  • (3r,5s,8s,9s,10s,13s,14s,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
  • (3r,5s,8s,9s,10s,13s,14s,17s)-17-ethanoyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
  • 3-alpha-hydroxy-5-alpha-pregnane-11,20-dione
  • 3-hydroxy-5alpha-pregnane-11,20-dione
  • 3-hydroxypregnane-11,20-dione
  • 3alpha-hydroxy-5alpha-pregnan-11,20-dion
  • 3alpha-hydroxy-5alpha-pregnane-11,20-dione
  • 5-alpha-pregnane-11,20-dione, 3-alpha-hydroxy-
  • 5alpha-pregnan-3alpha-ol-11,20-dione
  • alfaxalone [dcf:inn:jan]
  • alphaxalone
  • bpbio1_001237
  • gr 2/234
  • pregnane-11,20-dione, 3-hydroxy-, (3-alpha,5-alpha)- (9ci)
CAS Number(s)
  • 23930-19-0
InChIKey DUHUCHOQIDJXAT-OLVMNOGESA-N
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