12-β-Hydroxypregna-4,6,16-Triene-3,20-Dione

Molecule SVG Image

Properties Simple | Detailed

Formula C21H26O3
IUPAC Name (8r,9s,10r,12r,13s,14s)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Molecular Mass 326.429 g·mol−1
Heat of Formation -457.1 ± 16.7 kJ·mol−1
Dipole Moment 7.39 ± 1.08 D
Volume 403.59 Å 3
Surface Area 323.41 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy -0.66 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,10r,12r,13s,14s)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
  • (8r,9s,10r,12r,13s,14s)-17-ethanoyl-12-hydroxy-10,13-dimethyl-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
  • neridienone a
  • pregna-4,6,16-triene-3,20-dione, 12-hydroxy-, (12beta)-
CAS Number(s)
  • 53823-05-5
InChIKey UYGZZVKOVWATFR-GGLFOPPFSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O