(6R,21As)-17-Chloro-6-Cyclohexyl-2,3,6,7,10,11,19,20-Octahydro-1H,5H-Pyrrolo[1,2-K][1,4,8,11,14]Benzoxatetraazacycloheptadecine-5,8,12,21(9H,13H,21Ah)-Tetrone

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Properties Simple | Detailed

Formula C25H33ClN4O5
IUPAC Name (5s,11r)-23-chloro-11-cyclohexyl-19-oxa-3,9,12,16-tetrazatricyclo[18.4.0.05,9]tetracosa-1(20),21,23-triene-4,10,13,17-tetrone
Molecular Mass 505.006 g·mol−1
Heat of Formation -979.5 ± 16.7 kJ·mol−1
Dipole Moment 6.48 ± 1.08 D
Volume 589.69 Å 3
Surface Area 461.36 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy 2.65 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,21as)-17-chloro-6-cyclohexyl-2,3,6,7,10,11,19,20-octahydro-1h,5h-pyrrolo[1,2-k][1,4,8,11,14]benzoxatetraaza-cycloheptadecine-5,8,12,21(9h,13h,21ah)-tetrone
InChIKey CNGULIMOMYJRBP-WMZHIEFXSA-N
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