(5β)-Pregnane-3,11,20-Trione

Molecule SVG Image

Properties Simple | Detailed

Formula C21H30O3
IUPAC Name (5r,8s,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,11-dione
Molecular Mass 330.461 g·mol−1
Heat of Formation -697.6 ± 16.7 kJ·mol−1
Dipole Moment 1.89 ± 1.08 D
Volume 418.3 Å 3
Surface Area 324.78 Å 2
HOMO Energy -9.90 ± 0.55 eV
LUMO Energy 0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,8s,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,11-dione
  • (5r,8s,9s,10s,13s,14s,17s)-17-acetyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,11-quinone
  • (5r,8s,9s,10s,13s,14s,17s)-17-ethanoyl-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-3,11-dione
  • 5-beta-pregnane-3,11,20-trione
  • u-1373
CAS Number(s)
  • 1474-68-6
InChIKey AHRWWYGWQKBKBF-PCHYHQBZSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O