(3β,5β)-3-[(6-Deoxy-Alpha-L-Mannopyranosyl)Oxy]-14,19-Dihydroxycard-20(22)-Enolide

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Properties Simple | Detailed

Formula C29H44O9
IUPAC Name (2s,3r,4r,5r,6s)-2-[[(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-10-(hydroxymethyl)-13-methyl-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]-6-methyl-tetrahydropyran-2,3,4,5,6-pentaide-3,4,5-triolate
Molecular Mass 536.654 g·mol−1
Heat of Formation -1816.4 ± 16.7 kJ·mol−1
Dipole Moment 8.04 ± 1.08 D
Volume 636.11 Å 3
Surface Area 464.48 Å 2
HOMO Energy -10.11 ± 0.55 eV
LUMO Energy 2.79 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-10-(hydroxymethyl)-13-methyl-3-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-13-methyl-10-methylol-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
InChIKey WPVGSIBYLZQSIK-XUAZSLIYSA-N
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