(5α,17α)-Pregn-2-En-20-Yn-17-Yl Nicotinate

Molecule SVG Image

Properties Simple | Detailed

Formula C27H33NO2
IUPAC Name [(5s,8r,9s,10s,13s,14s,17r)-17-ethynyl-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] pyridine-3-carboxylate
Molecular Mass 403.556 g·mol−1
Heat of Formation -96.3 ± 16.7 kJ·mol−1
Dipole Moment 0.55 ± 1.08 D
Volume 506.8 Å 3
Surface Area 396.22 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • 3-pyridinecarboxylic acid [(5s,8r,9s,10s,13s,14s,17r)-17-ethynyl-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
  • [(5s,8r,9s,10s,13s,14s,17r)-17-ethynyl-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] pyridine-3-carboxylate
  • nicotinic acid [(5s,8r,9s,10s,13s,14s,17r)-17-ethynyl-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey NEQYIOAQPFJWQX-CITFJYJESA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N