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Substance Name: Hypaconitine hydrobromide
RN: 71402-59-0
InChIKey: QJUUTBMHIVNBSD-GYQCMVPKSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C33-H45-N-O10.Br-H

Molecular Weight

  • 696.6274
 
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Names and Synonyms

Results Name

  • Hypaconitine hydrobromide

Synonym

  • Hypaconitine hydrobromide

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 71402-59-0

Related Registry Number

  • 6900-87-4 (Parent)

System Generated Number

  • 0071402590

Molecular Formulas

Molecular Formula

  • C33-H45-N-O10.Br-H

Molecular Formula Fragments

  • Br-H
  • C33-H45-N-O10
  • COMPONENT

Structure Descriptors

InChI

1S/C33H45NO10.BrH/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32;/h7-11,19-28,36,38H,12-16H2,1-6H3;1H/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-;/m1./s1

InChIKey

QJUUTBMHIVNBSD-GYQCMVPKSA-N

Smiles

Br.COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)[C@H](O)[C@@](OC(=O)C)([C@H]5[C@H]6OC(=O)c7ccccc7)[C@@H]([C@H](OC)[C@H]13)C4N(C)C2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1245ug/kg (1.245mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 intravenous 532ug/kg (0.532mg/kg) BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 oral 6562ug/kg (6.562mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA
Tohoku Journal of Experimental Medicine. Vol. 128, Pg. 175, 1979.
mouse LD50 subcutaneous 1346ug/kg (1.346mg/kg) BEHAVIORAL: ATAXIA

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