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Substance Name: Estradiol, 17-benzoate-3-n-butyrate
RN: 63042-19-3
InChIKey: JQFFZHSMBIWVHC-ZRJUGLEFSA-N

Classification Codes

  • Hormone
  • Tumor Data

Molecular Formula

  • C29-H34-O4

Molecular Weight

  • 446.5836
 
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Names and Synonyms

Synonyms

  • 17-Benzoate-3-N-butyrate d'oestradiol
  • 17-Benzoate-3-N-butyrate d'oestradiol [French]
  • 3-09-00-00616 (Beilstein Handbook Reference)
  • BRN 3178781
  • Estra-1,3,5(10)-triene-3,17-beta-diol, 17-benzoate-3-n-butyrate

Systematic Name

  • Estradiol, 17-benzoate-3-n-butyrate

Registry Numbers

CAS Registry Number

  • 63042-19-3

System Generated Number

  • 0063042193

Structure Descriptors

InChI

1S/C29H34O4/c1-3-7-27(30)32-21-11-13-22-20(18-21)10-12-24-23(22)16-17-29(2)25(24)14-15-26(29)33-28(31)19-8-5-4-6-9-19/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1

InChIKey

JQFFZHSMBIWVHC-ZRJUGLEFSA-N

Smiles

CCCC(=O)Oc1ccc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2c1)OC(=O)c5ccccc5