(1S,2S,10R,12R,13R)-12-Cyano-16-Hydroxy-7,18-Dimethoxy-6,17,21-Trimethyl-5,8-Dioxo-10-[(Pyruvoylamino)Methyl]-11,21-Diazapentacyclo[11.7.1.0~2,11~.0~4,9~.0~15,20~]Henicosa-4(9),6,15,17,19-Pentaen-19-Yl Glycolate

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Formula C31H34N4O10
IUPAC Name (1s,2s,10r,12r,13r)-12-cyano-16-hydroxy-7,18-dimethoxy-6,17,21-trimethyl-5,8-dioxo-10-[(pyruvoylamino)methyl]-11,21-diazapentacyclo[11.7.1.0 2,11 .0 4,9 .0 15,20 ]henicosa-4(9),6,15,17,19-pentaen-19-yl glycolate
Molecular Mass 622.622 g·mol−1
Heat of Formation -1277.9 ± 16.7 kJ·mol−1
Dipole Moment 3.82 ± 1.08 D
Volume 703.25 Å 3
Surface Area 508.17 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy 1.41 ± eV
Point Group Symmetry C1
Synonyms
  • acetic acid, hydroxy-, 7-cyano-9-(((1,2-dioxopropyl)amino)methyl)-1,5,6,7,9,14,14a,15-octahydro-10-hydroxy-2,11-dimethoxy-3,12,16-trimethyl-1,4-dioxo-6,15-imino-4h-isoquino(3,2-b)(3)benzazocin-13-yl ester, (6s-(6-alpha,7-alpha,9-beta,14a-alpha,15-alpha))-
  • saframycin r
CAS Number(s)
  • 106209-14-7
  • 85411-35-4
InChIKey GATZXGIUISULHU-WDDJOWQOSA-N
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