(3β,5β)-5,14-Dihydroxy-3-(2-{[(4-Methylphenyl)Sulfonyl]Oxy}Acetoxy)-19-Oxocard-20(22)-Enolide

Molecule SVG Image

Properties Simple | Detailed

Formula C32H40O10S
IUPAC Name [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-(4-methylphenyl)sulfonyloxyacetate
Molecular Mass 616.719 g·mol−1
Heat of Formation -1752.3 ± 16.7 kJ·mol−1
Dipole Moment 9.27 ± 1.08 D
Volume 693.91 Å 3
Surface Area 539.71 Å 2
HOMO Energy -9.84 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-methylphenyl)sulfonyloxyacetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • 2-(4-methylphenyl)sulfonyloxyacetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-17-(5-keto-2h-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-10-methanoyl-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-(4-methylphenyl)sulfonyloxyethanoate
InChIKey OXAVAJJSVJTGNS-YUDYFLAQSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O