[(3β,16Alpha)-3-Hydroxy-20-Oxopregn-5-En-16-Yl]Acetonitrile

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Properties Simple | Detailed

Formula C23H33NO2
IUPAC Name 2-[(3s,8s,9s,10r,13s,14s,16s,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-16-yl]acetonitrile
Molecular Mass 355.514 g·mol−1
Heat of Formation -426.2 ± 16.7 kJ·mol−1
Dipole Moment 4.50 ± 1.08 D
Volume 463.24 Å 3
Surface Area 361.44 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy 0.87 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[(3s,8s,9s,10r,13s,14s,16s,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-16-yl]acetonitrile
  • 2-[(3s,8s,9s,10r,13s,14s,16s,17s)-17-ethanoyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-16-yl]ethanenitrile
  • pgaan
  • pregn-5-ene-16-acetonitrile, 3-hydroxy-20-oxo-, (3beta,16alpha)-
  • pregnenolone 16-acetonitrile
  • pregnenolone 16alpha-acetonitrile
CAS Number(s)
  • 102812-95-3
InChIKey GMWISVUOUTUEHN-WISGCMSASA-N
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