3β-(Acetyloxy)-16Alpha-Isothiocyanatopregn-5-En-20-One

Molecule SVG Image

Properties Simple | Detailed

Formula C24H33NO3S
IUPAC Name [(3s,8s,9s,10r,13s,14s,16r,17r)-17-acetyl-16-isothiocyanato-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 415.589 g·mol−1
Heat of Formation -563.1 ± 16.7 kJ·mol−1
Dipole Moment 8.24 ± 1.08 D
Volume 509.4 Å 3
Surface Area 414.43 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • 16-isothiocyanopregnenolone 3-acetate
  • 16alpha-isothiocyanopregnenolone-3-acetate
  • [(3s,8s,9s,10r,13s,14s,16r,17r)-17-acetyl-16-isothiocyanato-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate
  • [(3s,8s,9s,10r,13s,14s,16r,17r)-17-ethanoyl-16-isothiocyanato-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ethanoate
  • acetic acid [(3s,8s,9s,10r,13s,14s,16r,17r)-17-acetyl-16-isothiocyanato-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
CAS Number(s)
  • 6084-04-4
InChIKey OTQCKYVOOJVJQT-SZMXVKILSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N