(3R,6S)-3-Benzyl-3-Hydroxy-1,4-Dimethyl-6-[(4-Nitro-1H-Indol-3-Yl)Methyl]-2,5-Piperazinedione

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Properties Simple | Detailed

Formula C22H22N4O5
IUPAC Name (3r,6s)-3-benzyl-3-hydroxy-1,4-dimethyl-6-[(4-nitroindol-1-ium-3-yl)methyl]piperazine-2,5-dione
Molecular Mass 422.434 g·mol−1
Heat of Formation -295.0 ± 16.7 kJ·mol−1
Dipole Moment 8.37 ± 1.08 D
Volume 483.43 Å 3
Surface Area 375.02 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 1.66 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,6s)-3-(benzyl)-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1h-indol-3-yl)methyl]piperazine-2,5-quinone
  • (3r,6s)-3-hydroxy-1,4-dimethyl-6-[(4-nitro-1h-indol-3-yl)methyl]-3-(phenylmethyl)piperazine-2,5-dione
  • 2,5-piperazinedione, 3-hydroxy-1,4-dimethyl-6-((4-nitro-1h-indol-3-yl)methyl)-3-(phenylmethyl)-, (3r,6s)-
  • 2,5-piperazinedione, 3-hydroxy-1,4-dimethyl-6-((4-nitro-1h-indol-3-yl)methyl)-3-(phenylmethyl)-, (3r-trans)-
  • thaxtomin b
  • thaxtomine b
CAS Number(s)
  • 122380-19-2
InChIKey PCCPGPMTZJOQFC-PGRDOPGGSA-N
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