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Substance Name: 17-O-((2-(3-(4-Azido-3-iodophenyl)propionamido)ethyl)carbamyl)estradiol-3-N-bis(chloroethyl)carbamate
RN: 159899-37-3
InChIKey: YYDIMLLAANCLAT-SMLQHYSKSA-N

Molecular Formula

  • C35-H43-Cl2-I-N6-O5

Molecular Weight

  • 823.668
 
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Names and Synonyms

Name of Substance

  • 17-O-((2-(3-(4-Azido-3-iodophenyl)propionamido)ethyl)carbamyl)estradiol-3-N-bis(chloroethyl)carbamate

Synonym

  • Aipp-EM

Systematic Name

  • 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)

Registry Numbers

CAS Registry Number

  • 159899-37-3

System Generated Number

  • 0159899373

Structure Descriptors

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

Smiles

c1(ccc(N=[N+]=[N-])c(c1)[125I])CCC(NCCNC(=O)O[C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)c2c(CC3)cc(OC(=O)N(CCCl)CCCl)cc2)CC1)C)=O