(9S,12S,15S)-9-Amino-12-(2-Amino-2-Oxoethyl)-4-Hydroxy-10,13-Dioxo-2-Oxa-11,14-Diazatricyclo[15.2.2.1~3,7~]Docosa-1(19),3(22),4,6,17,20-Hexaene-15-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C22H24N4O7
IUPAC Name (9s,12s,15s)-9-amino-12-(2-amino-2-oxo-ethyl)-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo[15.2.2.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-15-carboxylic acid
Molecular Mass 456.449 g·mol−1
Heat of Formation -1077.9 ± 16.7 kJ·mol−1
Dipole Moment 5.84 ± 1.08 D
Volume 533.56 Å 3
Surface Area 404.35 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy -0.07 ± eV
Point Group Symmetry C1
Synonyms
  • (9s-(9r*,12r*,15r*))-9-amino-12-(2-amino-2-oxoethyl)-4-hydroxy-10,13-dioxo-2-oxa-11,14-diazatricyclo(15.2.2.1(3,7))docosa-3,5,7(22),17,19,20-hexaene-15-carboxylic acid
  • 2-oxa-11,14-diazatricyclo(15.2.2.1(3,7))docosa-3,5,7(22),17,19,20-hexaene-15-carboxylic acid, 9-amino-12-(2-amino-2-oxoethyl)-4-hydroxy-10,13-dioxo-, (9s-(9r*,12r*,15r*))-
  • of 4949-iv
  • of-4949iv
CAS Number(s)
  • 107140-31-8
InChIKey NCUQHNVGWPTBRI-JYJNAYRXSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N