N-[(2R,3S,4S,6R)-17-Benzyl-3-Methoxy-2-Methyl-16-Oxo-29-Oxa-1,7,17-Triazaoctacyclo[12.12.2.1~2,6~.0~7,28~.0~8,13~.0~15,19~.0~20,27~.0~21,26~]Nonacosa-8,10,12,14,19,21,23,25,27-Nonaen-4-Yl]-N-Methylbenzamide

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Formula C42H36N4O4
IUPAC Name n-[(2r,3s,4s,6r)-17-benzyl-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1 2,6 .0 7,28 .0 8,13 .0 15,19 .0 20,27 .0 21,26 ]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-n-methylbenzamide
Molecular Mass 660.760 g·mol−1
Heat of Formation 52.4 ± 16.7 kJ·mol−1
Dipole Moment 7.83 ± 1.08 D
Volume 764.92 Å 3
Surface Area 593.54 Å 2
HOMO Energy -7.91 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • benzamide, n-(2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-2-(phenylmethyl)-9,13-epoxy-1h,9h-diindolo(1,2,3-gh:3',2',1'-lm)pyrrolo(3,4-j)(1,7)benzodiazonin-11-yl)-n-methyl-, (9alpha,10beta,11beta,13alpha)-
  • cgp-42700
CAS Number(s)
  • 121578-39-0
InChIKey ABNYYFBELSVSNV-OSODCVOKSA-N
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