(3β,5Alpha)-14-Hydroxy-3-(2-{[(4-Methylphenyl)Sulfonyl]Oxy}Acetoxy)Card-20(22)-Enolide

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Properties Simple | Detailed

Formula C32H42O8S
IUPAC Name [(3s,5s,8r,9s,10s,13r,14s,17r)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(p-tolylsulfonyloxy)acetate
Molecular Mass 586.736 g·mol−1
Heat of Formation -1462.9 ± 16.7 kJ·mol−1
Dipole Moment 8.04 ± 1.08 D
Volume 681.23 Å 3
Surface Area 536.82 Å 2
HOMO Energy -10.08 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(4-methylphenyl)sulfonyloxyacetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester
  • 2-(4-methylphenyl)sulfonyloxyacetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-14-hydroxy-17-(5-keto-2h-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(4-methylphenyl)sulfonyloxyacetate
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(4-methylphenyl)sulfonyloxyethanoate
InChIKey CRVMLCAWYRGXHJ-CXFMPUHSSA-N
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