(8S,11S,14S)-11-Benzyl-3,9,12-Trioxo-1,4,10,13,17-Pentaazatricyclo[14.2.1.0~4,8~]Nonadeca-16(19),17-Diene-14-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C22H25N5O5
IUPAC Name (8s,11s,14s)-11-benzyl-3,9,12-trioxo-1,4,10,13,17-pentazatricyclo[14.2.1.04,8]nonadeca-16(19),17-diene-14-carboxylic acid
Molecular Mass 439.464 g·mol−1
Heat of Formation -682.2 ± 16.7 kJ·mol−1
Dipole Moment 5.00 ± 1.08 D
Volume 520.31 Å 3
Surface Area 391.93 Å 2
HOMO Energy -9.41 ± 0.55 eV
LUMO Energy 0.20 ± eV
Point Group Symmetry C1
Synonyms
  • 11,8-metheno-1h-pyrrolo(1,2-f)(1,3,6,9,12)pentaazacyclopentadecine-6-carboxylic acid, 2,3,4,5,6,7,12,13,15,16,17,17a-dodecahydro-1,4,13-trioxo-3-(phenylmethyl)-, (3s-(3r*,6r*,17ar*))-
  • cyclic(3-1)-1-(carboxymethyl)prolyl-phenylalanyl-histidinamide
CAS Number(s)
  • 132235-85-9
InChIKey BRDOIPUWLRDLHZ-BZSNNMDCSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N