(4α,5α)-4-Bromo-17-Hydroxy-3,11,20-Trioxopregnan-21-Yl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C23H31BrO6
IUPAC Name [2-[(4s,5r,8s,9s,10r,13s,14s,17r)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
Molecular Mass 483.393 g·mol−1
Heat of Formation -1195.5 ± 16.7 kJ·mol−1
Dipole Moment 5.58 ± 1.08 D
Volume 513.53 Å 3
Surface Area 393.41 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy -0.17 ± eV
Point Group Symmetry C1
Synonyms
  • [2-[(4s,5r,8s,9s,10r,13s,14s,17r)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
  • [2-[(4s,5r,8s,9s,10r,13s,14s,17r)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] ethanoate
  • [2-[(4s,5r,8s,9s,10r,13s,14s,17r)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
  • acetic acid [2-[(4s,5r,8s,9s,10r,13s,14s,17r)-4-bromo-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
  • acetic acid [2-[(4s,5r,8s,9s,10r,13s,14s,17r)-4-bromo-17-hydroxy-3,11-diketo-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester
CAS Number(s)
  • 50304-19-3
InChIKey SUYDMLDXAOBPDP-ZQHHLRAASA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O Br