(3β,5Alpha,9β,16β,17Alpha,22S,23R,25R)-21,23-Dihydroxy-22,25-Epoxystigmast-7-Ene-3,16,17,26-Tetrol

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Properties Simple | Detailed

Formula C29H48O7
IUPAC Name (6z)-2,15-dimethylenebicyclo[8.7.0]heptadeca-6,8,9-trien-3,11,16-triyne-5,13,14-trione; 2-(2-hydroxyethynyl)-4-methylene-5-(oxomethylene)tetrahydrofuran-3-one
Molecular Mass 508.687 g·mol−1
Heat of Formation -1552.0 ± 16.7 kJ·mol−1
Dipole Moment 4.65 ± 1.08 D
Volume 619.31 Å 3
Surface Area 460.09 Å 2
HOMO Energy -9.34 ± 0.55 eV
LUMO Energy 4.09 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,16s,17s,20r,22s,23s,24s,25s)-22,25-epoxy-stigmast-7-en-3,16,17,21,23,27-hexol
  • (3s,5s,9s,10s,13s,14s,16s,17r)-17-[(1r)-1-[(2s,3r,4r,5r)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyl-2-tetrahydrofuranyl]-2-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9s,10s,13s,14s,16s,17r)-17-[(1r)-1-[(2s,3r,4r,5r)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyl-oxolan-2-yl]-2-hydroxy-ethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9s,10s,13s,14s,16s,17r)-17-[(1r)-1-[(2s,3r,4r,5r)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyl-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9s,10s,13s,14s,16s,17r)-17-[(1r)-1-[(2s,3r,4r,5r)-4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • (3s,5s,9s,10s,13s,14s,16s,17r)-17-[(1r)-1-[(2s,3r,4r,5r)-4-ethyl-3-hydroxy-5-methyl-5-methylol-tetrahydrofuran-2-yl]-2-hydroxy-ethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • 1,2-benzenediol, 3-bromo-4,5-bis[(2,3-dibromo-4,5-dihydroxyphenyl)methyl]-
  • 17-[1-(4-ethyl-3-hydroxy-5-hydroxymethyl-5-methyl-tetrahydro-furan-2-yl)-2-hydroxy-ethyl]-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,16,17-triol
  • 17-{1-[4-ethyl-3-hydroxy-5-(hydroxymethyl)-5-methyltetrahydrofuran-2-yl]-2-hydroxyethyl}-10,13-dimethyl-2,3,4,5,6,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-3,16,17-triol (n
  • ajugasalicigenin
InChIKey WTAODDALTKKQHM-FUQAXLFPSA-N
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