17α-Acetoxy-3Beta-((Beta-D-Glucopyranosyl)Oxy)-6α-Methylpregn-4-En-20-One

Molecule SVG Image

Properties Simple | Detailed

Formula C30H46O9
IUPAC Name [(3s,6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6,10,13-trimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 550.681 g·mol−1
Heat of Formation -1831.7 ± 16.7 kJ·mol−1
Dipole Moment 1.86 ± 1.08 D
Volume 669.83 Å 3
Surface Area 514.79 Å 2
HOMO Energy -9.63 ± 0.55 eV
LUMO Energy 0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 17-acetoxy-3-(glucopyransosyl)oxy-6-methylpregn-4-en-20-one
  • 17-agomp
  • [(3s,6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6,10,13-trimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,6s,8r,9s,10r,13s,14s,17r)-17-ethanoyl-6,10,13-trimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(3s,6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6,10,13-trimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
  • acetic acid [(3s,6s,8r,9s,10r,13s,14s,17r)-17-acetyl-6,10,13-trimethyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
  • pregn-4-en-20-one, 17-(acetyloxy)-3-(beta-d-glucopyranosyloxy)-6-methyl-, (3beta,6alpha)-
CAS Number(s)
  • 144356-81-0
InChIKey GZVYXJLJHZATJE-UGOZLWAQSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O