(3β,16Alpha)-3-Hydroxy-20-Oxopregn-5-Ene-16-Carbonitrile

Molecule SVG Image

Properties Simple | Detailed

Formula C22H31NO2
IUPAC Name (3s,8s,9s,10r,13s,14s,16r,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
Molecular Mass 341.487 g·mol−1
Heat of Formation -407.9 ± 16.7 kJ·mol−1
Dipole Moment 4.87 ± 1.08 D
Volume 440.41 Å 3
Surface Area 349.62 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy 0.57 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,8s,9s,10r,13s,14s,16r,17s)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
  • (3s,8s,9s,10r,13s,14s,16r,17s)-17-ethanoyl-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-16-carbonitrile
  • 3beta-hydroxy-20-oxo-5-pregnene-16alpha-carbonitrile
  • 3beta-hydroxy-20-oxopregn-5-ene-16alpha-carbonitrile
  • 5-pregnen-3beta-ol-20-one-16alpha-carbonitrile
  • pcn
  • pregn-5-ene-16-carbonitrile, 3-hydroxy-20-oxo-, (3beta,16alpha)-
  • pregnenolone 16alpha-carbonitrile
  • pregnenolone carbonitrile
  • pregnenolone-16alpha-carbonitrile
CAS Number(s)
  • 1434-54-4
  • 25875-43-8
  • 107316-48-3
InChIKey VSBHRRMYCDQLJF-ZDNYCOCVSA-N
QR Code Generate QR Code
Links PubChem Wikipedia ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N