Methyl (11β,12Alpha,15β)-3,11,12-Trihydroxy-15-[(3-Methyl-2-Butenoyl)Oxy]-2,16-Dioxo-13,20-Epoxypicras-3-En-21-Oate

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Properties Simple | Detailed

Formula C22H14O11
IUPAC Name methyl (11beta,12alpha,15beta)-3,11,12-trihydroxy-15-[(3-methyl-2-butenoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
Molecular Mass 454.340 g·mol−1
Heat of Formation -1906.3 ± 16.7 kJ·mol−1
Dipole Moment 8.39 ± 1.08 D
Volume 561.71 Å 3
Surface Area 426.36 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • (11beta,12alpha,15beta)-13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oic acid, methyl ester
  • 2h-3,11c-beta-(epoxymethano)phenanthro(10,1-bc)pyran-3-alpha(3a-beta-h)-carboxylic acid, 1,4,5,6a-beta,7,7a-alpha,10,11,11a,11b-alpha-decahydro-8,11a-beta-dimethyl-5,10-dioxo-1-beta,2-alpha,4-beta,9-tetrahydroxy-, methyl ester, 4-(3-methylcrotonate)
  • brusatol
  • methyl 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-
  • picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
  • yatansin
CAS Number(s)
  • 14907-98-3
InChIKey ZZZYHIMVKOHVIH-VILODJCFSA-N
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