N-{[(1S,2S,10R,12S,13R)-12-Hydroxy-7,18-Dimethoxy-6,17,21-Trimethyl-5,8,16,19-Tetraoxo-11,21-Diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]Henicosa-4(9),6,15(20),17-Tetraen-10-Yl]Methyl}-2-Oxopropanamide

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Formula C28H31N3O9
IUPAC Name n-{[(1s,2s,10r,12s,13r)-12-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.0 2,11 .0 4,9 .0 15,20 ]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl}-2-oxopropanamide
Molecular Mass 553.560 g·mol−1
Heat of Formation -1145.9 ± 16.7 kJ·mol−1
Dipole Moment 4.21 ± 1.08 D
Volume 616.93 Å 3
Surface Area 465.33 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy 1.44 ± eV
Point Group Symmetry C1
Synonyms
  • decyano-saframycin a
  • propanamide, n-((1,5,6,7,9,10,13,14,14a,15-decahydro-7-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4h-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-2-oxo-
  • saframycin s
CAS Number(s)
  • 75425-66-0
InChIKey FKBKETJRCKZDAM-SDBDLDFRSA-N
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