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Substance Name: Pyrrolidinium, 1,1'-(3-alpha,17-alpha-dihydroxy-5-alpha-androstan-2-beta,16-beta-ylene)bis(1-methyl-, diiodide, diacetate (ester)
RN: 50588-07-3
InChIKey: CAABIQHDFNVBAR-UMXYHJSTSA-L

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H56-N2-O4.2I

Molecular Weight

  • 798.6154
 
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Names and Synonyms

  • Pyrrolidinium, 1,1'-(3-alpha,17-alpha-dihydroxy-5-alpha-androstan-2-beta,16-beta-ylene)bis(1-methyl-, diiodide, diacetate (ester)

Registry Numbers

CAS Registry Number

  • 50588-07-3

System Generated Number

  • 0050588073

Molecular Formulas

Molecular Formula

  • C33-H56-N2-O4.2I

Molecular Formula Fragments

  • C33-H56-N2-O4
  • COMPONENT
  • I

Structure Descriptors

InChI

1S/C33H56N2O4.2HI/c1-22(36)38-30-19-24-11-12-25-26(33(24,4)21-29(30)35(6)17-9-10-18-35)13-14-32(3)27(25)20-28(31(32)39-23(2)37)34(5)15-7-8-16-34;;/h24-31H,7-21H2,1-6H3;2*1H/q+2;;/p-2/t24-,25+,26-,27-,28-,29-,30-,31+,32-,33-;;/m0../s1

InChIKey

CAABIQHDFNVBAR-UMXYHJSTSA-L

Smiles

CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@H]5OC(=O)C)[N+]6(CCCC6)C)C.[I-].[I-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 380ug/kg (0.38mg/kg)   Journal of Medicinal Chemistry. Vol. 16, Pg. 1116, 1973.