(1S,2R,3R,4R)-5-Cyano-1,2,3,7-Tetrahydroxy-3-Methyl-6,11-Dioxo-2,3,4,5,6,11-Hexahydro-1H-Benzo[B]Carbazol-4-Yl Acetate

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Properties Simple | Detailed

Formula C20H16N2O8
IUPAC Name [(1s,2r,3r,4r)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1h-benzo[h]carbazol-5-ium-4a-ylium-4-yl] acetate
Molecular Mass 412.350 g·mol−1
Heat of Formation -1003.8 ± 16.7 kJ·mol−1
Dipole Moment 6.29 ± 1.08 D
Volume 436.45 Å 3
Surface Area 359.64 Å 2
HOMO Energy -9.89 ± 0.55 eV
LUMO Energy -2.02 ± eV
Point Group Symmetry C1
Synonyms
  • 5h-benzo(b)carbazole-5-carbonitrile, 4-(acetyloxy)-1,2,3,4,6,11-hexahydro-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-, (1s-(1alpha,2beta,3alpha,4alpha))-
  • [(1s,2r,3r,4r)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1h-benzo[h]carbazol-4-yl] acetate
  • [(1s,2r,3r,4r)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1h-benzo[h]carbazol-4-yl] ethanoate
  • acetic acid [(1s,2r,3r,4r)-5-cyano-1,2,3,7-tetrahydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1h-benzo[h]carbazol-4-yl] ester
  • acetic acid [(1s,2r,3r,4r)-5-cyano-1,2,3,7-tetrahydroxy-6,11-diketo-3-methyl-2,4-dihydro-1h-benzo[h]carbazol-4-yl] ester
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CAS Number(s)
  • 120796-26-1
InChIKey SCLQHBRYNQYXBX-MTQWCTHYSA-N
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