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Substance Name: Mesaconitine hydrobromide
RN: 71425-64-4
InChIKey: BQESRYPXHSPANU-YRQFLPMUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H45-N-O11.Br-H

Molecular Weight

  • 712.626
 
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Names and Synonyms

Results Name

  • Mesaconitine hydrobromide

Synonym

  • Mesaconitine hydrobromide

Systematic Name

  • Aconitane-3,8,13,14,15-pentol, 4-(methoxymethyl)-20-methyl-1,6,16-trimethoxy-, 8-acetate 14-benzoate, hydrobromide, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-

Registry Numbers

CAS Registry Number

  • 71425-64-4

System Generated Number

  • 0071425644

Molecular Formulas

Molecular Formula

  • C33-H45-N-O11.Br-H

Molecular Formula Fragments

  • Br-H
  • C33-H45-N-O11
  • COMPONENT

Structure Descriptors

InChI

1S/C33H45NO11.BrH/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32;/h7-11,18-28,36-37,39H,12-15H2,1-6H3;1H/t18-,19?,20?,21-,22?,23?,24-,25+,26?,27?,28+,30?,31-,32?,33-;/m1./s1

InChIKey

BQESRYPXHSPANU-YRQFLPMUSA-N

Smiles

C1[C@H]2[C@@]34[C@H]5[C@@](C[N@@H+]([C@H]3[C@@H]([C@@H]5OC)[C@@]3([C@H]2[C@@H](OC(c2ccccc2)=O)[C@@]1([C@H](OC)[C@@H]3O)O)OC(C)=O)C)([C@@H](O)C[C@@H]4OC)COC.[BrH-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 240ug/kg (0.24mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 intravenous 113ug/kg (0.113mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 oral 2143ug/kg (2.143mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 subcutaneous 230ug/kg (0.23mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.