2-({(E)-[(3E,11β)-11,21-Dihydroxy-18,20-Dioxopregn-4-En-3-Ylidene]Amino}Oxy)-N-{2-[4-(~125~I)Iodo-1H-Imidazol-5-Yl]Ethyl}Acetamide

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Properties Simple | Detailed

Formula C28H37IN4O6
IUPAC Name 2-[(e)-[(8s,9s,10r,11s,13r,14s,17s)-13-formyl-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-n-[2-(4-(125i)iodanyl-1h-imidazol-5-yl)ethyl]acetamide
Molecular Mass 650.521 g·mol−1
Heat of Formation -697.0 ± 16.7 kJ·mol−1
Dipole Moment 9.61 ± 1.08 D
Volume 667.29 Å 3
Surface Area 543.37 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy 0.01 ± eV
Point Group Symmetry C1
Synonyms
  • 2-((((11beta)-11,21-dihydroxy-18,20-dioxopregn-4-en-3-ylidene)amino)oxy)-n-(2-(5-(iodo-125i)-1h-imidazol-4-yl)ethyl)acetamide
  • acetamide, 2-((((11beta)-11,21-dihydroxy-18,20-dioxopregn-4-en-3-ylidene)amino)oxy)-n-(2-(5-(iodo-125i)-1h-imidazol-4-yl)ethyl)-
  • acoih
  • aldosterone-3-(o-carboxymethyl)oximino-(2-(125i)iodohistamine)
  • aldosterone-3-(o-carboxymethyl)oximino-(2-iodohistamine)
CAS Number(s)
  • 87002-37-7
InChIKey JALDDFVSKIVSGM-JTYAGRGJSA-N
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