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Substance Name: Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate 17-(4-(4((2-chloroethyl)amino)phenyl)-1-oxoburoxy)acetate
RN: 105426-99-1
InChIKey: JAGNOEAYHUNZEL-AAPSUCHYSA-N

Molecular Formula

  • C39-H44-Cl-N-O6

Molecular Weight

  • 658.2306
 
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Names and Synonyms

Synonym

  • KM 2403

Systematic Name

  • Estra-1,3,5(10)-triene-3,17-diol, (17-beta)-, 3-benzoate 17-(4-(4((2-chloroethyl)amino)phenyl)-1-oxoburoxy)acetate

Registry Numbers

CAS Registry Number

  • 105426-99-1

System Generated Number

  • 0105426991

Structure Descriptors

InChI

1S/C39H44ClNO6/c1-39-21-20-32-31-17-15-30(46-38(44)27-7-3-2-4-8-27)24-28(31)12-16-33(32)34(39)18-19-35(39)47-37(43)25-45-36(42)9-5-6-26-10-13-29(14-11-26)41-23-22-40/h2-4,7-8,10-11,13-15,17,24,32-35,41H,5-6,9,12,16,18-23,25H2,1H3/t32-,33-,34+,35+,39+/m1/s1

InChIKey

JAGNOEAYHUNZEL-AAPSUCHYSA-N

Smiles

C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)COC(=O)CCCc5ccc(cc5)NCCCl)OC(=O)c6ccccc6

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 5gm/kg (5000mg/kg)   Kiso to Rinsho. Clinical Report. Vol. 20, Pg. 3483, 1986.