Cerberin

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Properties Simple | Detailed

Formula C32H48O9
IUPAC Name (2s,3s,4r,5s,6s)-5-acetyloxy-6-[[(3s,5r,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]oxy]-4-methoxy-2-methyl-tetrahydropyran-2,3,4,5,6-pentaid-3-olate
Molecular Mass 576.718 g·mol−1
Heat of Formation -1805.4 ± 16.7 kJ·mol−1
Dipole Moment 4.55 ± 1.08 D
Volume 693.14 Å 3
Surface Area 499.26 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy 2.92 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5s,6s)-5-hydroxy-2-[[(3s,5r,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]oxy]-4-methoxy-6-methyl-oxan-3-yl] ethanoate
  • [(2r,3s,4r,5s,6s)-5-hydroxy-2-[[(3s,5r,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]oxy]-4-methoxy-6-methyl-tetrahydropyran-3-yl] acetate
  • [(2r,3s,4r,5s,6s)-5-hydroxy-2-[[(3s,5r,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]oxy]-4-methoxy-6-methyloxan-3-yl] acetate
  • acetic acid [(2r,3s,4r,5s,6s)-5-hydroxy-2-[[(3s,5r,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]oxy]-4-methoxy-6-methyl-3-tetrahydropyranyl] ester
  • acetic acid [(2r,3s,4r,5s,6s)-5-hydroxy-2-[[(3s,5r,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]oxy]-4-methoxy-6-methyl-tetrahydropyran-3-yl] ester
InChIKey UYQMTWMXBKEHJQ-IVHDSYOHSA-N
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