17-O-((2-(3-(4-Azido-3-Iodophenyl)Propionamido)Ethyl)Carbamyl)Estradiol-3-N-Bis(Chloroethyl)Carbamate
[CAS# 159899-37-3]

Identification

• Name: 17-O-((2-(3-(4-Azido-3-Iodophenyl)Propionamido)Ethyl)Carbamyl)Estradiol-3-N-Bis(Chloroethyl)Carbamate
• Synonyms: Aipp-Em; Estra-1,3,5(10)-Triene-3,17-Diol (17Beta)-, 17-((2-((3-(4-Azido-3-(Iodo-125I)Phenyl)-1-Oxopropyl)Amino)Ethyl)Carbamate) 3-(Bis(2-Chloroethyl)Caramate)
• Molecular Formula: C₃₅H₄₃Cl₂IN₆O₅
• Molecular Weight: 825.57
• CAS Registry Number: 159899-37-3
• SMILES: [125I]C1=C(N=[N+]=[N-])C=CC(=C1)CCC(=O)NCCNC(O[C@@H]5[C@@]4([C@H]([C@H]3[C@@H](C2=CC=C(OC(=O)N(CCCl)CCCl)C=C2CC3)CC4)CC5)C)=O
• InChI: 1S/C35H43Cl2IN6O5/c1-35-13-12-26-25-7-5-24(48-34(47)44(18-14-36)19-15-37)21-23(25)4-6-27(26)28(35)8-10-31(35)49-33(46)41-17-16-40-32(45)11-3-22-2-9-30(42-43-39)29(38)20-22/h2,5,7,9,20-21,26-28,31H,3-4,6,8,10-19H2,1H3,(H,40,45)(H,41,46)/t26-,27-,28+,31+,35+/m1/s1/i38-2
• InChIKey: YYDIMLLAANCLAT-SMLQHYSKSA-N