(1S,3S,4S,9S,16S,18S,19S,21S)-16-(Hydroxymethyl)-13-Methoxy-12,20-Dimethyl-11,14-Dioxo-5-Oxa-8,17,20-Triazahexacyclo[15.3.1.0~3,19~.0~4,8~.0~9,18~.0~10,15~]Henicosa-10(15),12-Diene-21-Carbonitrile

Molecule SVG Image

Properties Simple | Detailed

Formula C22H26N4O5
IUPAC Name (1s,3s,4s,9s,16s,18s,19s,21s)-16-(hydroxymethyl)-13-methoxy-12,20-dimethyl-11,14-dioxo-5-oxa-8,17,20-triazahexacyclo[15.3.1.0 3,19 .0 4,8 .0 9,18 .0 10,15 ]henicosa-10(15),12-diene-21-carbonitrile
Molecular Mass 426.466 g·mol−1
Heat of Formation 321.9 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 484.92 Å 3
Surface Area 356.97 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -1.40 ± eV
Point Group Symmetry C1
Synonyms
  • 4,6-methano-5h-benz[h]oxazolo[3,2-a]pyrazino[3,2,1-de][1,5]naphthyridine-7-carbonitrile, 1,2,3a,4,4a,6,7,9,10,13,13b,13c-dodecahydro-9-(hydroxymethyl)-11-methoxy-5,12-dimethyl-10,13-dioxo-, (3as,4s,4as,6s,9s,13bs,13cs)-
  • cyanonaphthyridinomycin
CAS Number(s)
  • 82423-05-0
InChIKey KDWXMIJUXUSUMZ-HCFMIOCVSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N