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Substance Name: 3-Deacetyl-17-acetyldacuronium bromide
RN: 41261-71-6
UNII: L245TZ49VW
InChIKey: GVDVBILPKKKNQM-GMMLHHOXSA-L

Molecular Formula

  • C33-H57-N2-O3.2Br

Molecular Weight

  • 690.6402
 
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Names and Synonyms

Name of Substance

  • 3-Deacetyl-17-acetyldacuronium bromide

Synonyms

  • 17-beta-Acetoxy-2-beta,16-beta-piperidino-5-alpha-androstan-3-alpha-ol dimethobromide
  • 5alpha-Androstan-3alpha,17beta-diol, 2beta,16beta-dipipecolinio-, dibromide, 17-acetate
  • UNII-L245TZ49VW

Systematic Name

  • Piperidinium, 1,1'-(2-beta,16-beta-(3-alpha,17-beta-dihydroxy-5-alpha-androstanylene))bis(1-methyl-, dibromide, 17-beta-acetate

Registry Numbers

CAS Registry Number

  • 41261-71-6

FDA UNII

  • L245TZ49VW

Related Registry Number

  • 43021-44-9 (Parent)

System Generated Number

  • 0041261716

Molecular Formulas

Molecular Formula

  • C33-H57-N2-O3.2Br

Molecular Formula Fragments

  • Br
  • C33-H57-N2-O3
  • COMPONENT

Structure Descriptors

InChI

1S/C33H58N2O3.2BrH/c1-23(36)38-31-28(34(4)16-8-6-9-17-34)21-27-25-13-12-24-20-30(37)29(35(5)18-10-7-11-19-35)22-33(24,3)26(25)14-15-32(27,31)2;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1

InChIKey

GVDVBILPKKKNQM-GMMLHHOXSA-L

Smiles

CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 53ug/kg (0.053mg/kg)   Journal of Medicinal Chemistry. Vol. 16, Pg. 1116, 1973.