Thapsigargin

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Properties Simple | Detailed

Formula C34H50O12
IUPAC Name [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
Molecular Mass 650.754 g·mol−1
Heat of Formation -2426.3 ± 16.7 kJ·mol−1
Dipole Moment 4.09 ± 1.08 D
Volume 794.69 Å 3
Surface Area 618.63 Å 2
HOMO Energy -9.44 ± 0.55 eV
LUMO Energy 3.16 ± eV
Point Group Symmetry C1
Synonyms
  • -7-yl ester
  • [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
  • [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
  • alpha,6beta,6abeta,7beta,8alpha(z),9balpha]]-
  • azuleno[4,5-b]furan, octanoic acid deriv.
  • caprylic acid [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-4-butyryloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester
  • lmpr01030027
  • n-7-yl ester (9ci)
  • octanoic acid [(3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-4-(1-oxobutoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] ester
  • octanoic acid [3s-[3alpha, 3abeta, 4alpha, 6beta, 6abeta, 7beta, 8alpha(z), 9balpha]]-6-(acetyloxy)-2,3,-3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)-azuleno[4,5-b]furan-7-yl ester
  • octanoic acid, (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(-oxobutoxy)azuleno[4,5-b]furan
  • octanoic acid, (3s,3ar,4s,6s,6ar,7s,8s,9bs)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[[(2z)-2-methyl-1-oxo-2-butenyl]oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]fura
  • octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-((2-methyl-1-oxo-2-butenyl)oxy)-2-oxo-4-(1-oxobutoxy)azuleno(4,5-b)furan-7-yl ester, (3s-(3alpha,3abeta,4alpha,6beta,6abeta,7beta,8alpha(z),9balpha))-
  • octanoic acid, 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-8-[(2-methyl-1-oxo-2-butenyl)oxy]-2-oxo-4-(1-oxobutoxy)azuleno[4,5-b]furan-7-yl ester, [3s-[3alpha,3abeta,4
  • tg1
  • thapsingargin
CAS Number(s)
  • 67526-95-8
InChIKey IXFPJGBNCFXKPI-FSIHEZPISA-N
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