(1S,2R,4R,9β,16Alpha,23E)-1,2,16,20-Tetrahydroxy-9,10,14-Trimethyl-11,22-Dioxo-4,9-Cyclo-9,10-Secocholesta-5,23-Dien-25-Yl Acetate

Molecule SVG Image

Properties Simple | Detailed

Formula C32H48O8
IUPAC Name [(e,5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] acetate
Molecular Mass 560.719 g·mol−1
Heat of Formation -1641.5 ± 16.7 kJ·mol−1
Dipole Moment 2.64 ± 1.08 D
Volume 689.82 Å 3
Surface Area 507.58 Å 2
HOMO Energy -9.36 ± 0.55 eV
LUMO Energy -0.30 ± eV
Point Group Symmetry C1
Synonyms
  • 19-norlanosta-5,23-diene-11,22-dione, 25-(acetyloxy)-2,3, 16,20-tetrahydroxy-9-methyl-, (2.alpha.,3.alpha.,9.beta.,10.alpha.)-
  • 19-norlanosta-5,23-diene-11,22-dione, 25-(acetyloxy)-2,3,16,20-tetrahydroxy-9-methyl-, (2.alpha.,3.alpha.,9.beta.,10.alpha.,16.alpha.,23e)-
  • [(5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] acetate
  • [(6r)-6-hydroxy-2-methyl-5-oxo-6-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
  • [(6r)-6-hydroxy-2-methyl-5-oxo-6-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] ethanoate
  • [(e,5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] acetate
  • [(e,6r)-6-hydroxy-2-methyl-5-oxo-6-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
  • [(e,6r)-6-hydroxy-2-methyl-5-oxo-6-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] ethanoate
  • acetic acid [(5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] ester
  • acetic acid [(5r)-5-hydroxy-4-keto-1,1-dimethyl-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-11-keto-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] ester
  • acetic acid [(e,5r)-5-hydroxy-1,1-dimethyl-4-oxo-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] ester
  • acetic acid [(e,5r)-5-hydroxy-4-keto-1,1-dimethyl-5-[(2r,3s,8s,9r,10r,13r,14s,16r,17r)-2,3,16-trihydroxy-11-keto-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hex-2-enyl] ester
  • cucurbitacin q
  • cucurbitacin q-1
  • lmst01010115
CAS Number(s)
  • 51868-64-5
  • 25383-25-9
InChIKey LMJMTWXDWFWZHV-CWJYERATSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O