(7S)-7-Acetamido-1,3-Dimethoxy-10-(Methylsulfanyl)-9-Oxo-5,6,7,9-Tetrahydrobenzo[A]Heptalen-2-Yl Chloroacetate

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Properties Simple | Detailed

Formula C23H24ClNO6S
IUPAC Name [(7s)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[a]heptalen-2-yl] 2-chloroacetate
Molecular Mass 477.958 g·mol−1
Heat of Formation -452.9 ± 16.7 kJ·mol−1
Dipole Moment 3.23 ± 1.08 D
Volume 529.92 Å 3
Surface Area 413.33 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy -1.48 ± eV
Point Group Symmetry C1
Synonyms
  • (s)-7-(acetylamino)-5,6,7,9-tetrahydro-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-2-yl chloroacetate
  • 2-catc
  • 2-chloroacetic acid [(7s)-7-acetamido-1,3-dimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5h-benzo[d]heptalen-2-yl] ester
  • 2-chloroacetic acid [(7s)-7-acetamido-9-keto-1,3-dimethoxy-10-(methylthio)-6,7-dihydro-5h-benzo[d]heptalen-2-yl] ester
  • 2-chloroacetyl-2-demethylthiocolchicine
  • [(7s)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[d]heptalen-2-yl] 2-chloroacetate
  • [(7s)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5h-benzo[d]heptalen-2-yl] 2-chloroethanoate
  • acetic acid, chloro-, 7-(acetylamino)-5,6,7,9-tetrahydro-1,3-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-2-yl ester, (s)-
CAS Number(s)
  • 148731-67-3
InChIKey WEFSQURXCINXNO-INIZCTEOSA-N
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