(3S,9S,12S)-12-Isopropyl-9-[3-(4-Methoxyphenyl)Propyl]-3-Methyl-6-Methylene-1-Oxa-4,7,10-Triazacyclododecane-2,5,8,11-Tetrone

Molecule SVG Image

Properties Simple | Detailed

Formula C23H31N3O6
IUPAC Name (3s,9s,12s)-12-isopropyl-9-[3-(4-methoxyphenyl)propyl]-3-methyl-6-methylene-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone
Molecular Mass 445.509 g·mol−1
Heat of Formation -1002.0 ± 16.7 kJ·mol−1
Dipole Moment 7.57 ± 1.08 D
Volume 548.27 Å 3
Surface Area 444.68 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.14 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,9s,12s)-12-isopropyl-9-[3-(4-methoxyphenyl)propyl]-3-methyl-6-methylene-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-diquinone
  • (3s,9s,12s)-9-[3-(4-methoxyphenyl)propyl]-3-methyl-6-methylidene-12-propan-2-yl-1-oxa-4,7,10-triazacyclododecane-2,5,8,11-tetrone
  • am toxin i
  • am-toxin i
  • cyclo(2,3-didehydroalanyl-l-alanyl-(2s)-2-hydroxy-3-methylbutanoyl-5-(4-methoxyphenyl)-l-norvalyl)
CAS Number(s)
  • 53193-10-5
  • 55070-01-4
InChIKey SYONRRYXABHFOE-SNRMKQJTSA-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