Rathbunioside R2

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Properties Simple | Detailed

Formula C32H44O9
IUPAC Name (3s,5r,6r,8r,9s,10r,13r,14s,15s,17r)-17-[(1r)-1,5-dimethylhex-5-en-3-ynyl]-5,6,15-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-olate; pyran-2,3,4,5-tetrone
Molecular Mass 572.686 g·mol−1
Heat of Formation -2023.9 ± 16.7 kJ·mol−1
Dipole Moment 3.68 ± 1.08 D
Volume 738.79 Å 3
Surface Area 547.57 Å 2
HOMO Energy -9.79 ± 0.55 eV
LUMO Energy 1.54 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5r,6r,8r,9s,10r,13r,14s,15s,17r)-10,13-dimethyl-17-[(2r,5s)-6-methyl-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy-heptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
  • (3s,5r,6r,8r,9s,10r,13r,14s,15s,17r)-10,13-dimethyl-17-[(2r,5s)-6-methyl-5-[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
  • (3s,5r,6r,8r,9s,10r,13r,14s,15s,17r)-17-[(1r,4s)-1,5-dimethyl-4-[(2s,3r,4s,5r)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-hexyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
  • (3s,5r,6r,8r,9s,10r,13r,14s,15s,17r)-17-[(1r,4s)-1,5-dimethyl-4-[[(2s,3r,4s,5r)-3,4,5-trihydroxy-2-tetrahydropyranyl]oxy]hexyl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
InChIKey QUFRHILJEYKJJI-QNOBMSCSSA-N
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