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Substance Name: Aconitine triacetate
RN: 67806-02-4
InChIKey: OBOGIPHSFWTZPA-ZWYYSVDWSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C40-H53-N-O14

Molecular Weight

  • 771.8517
 
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Names and Synonyms

Results Name

  • Aconitine triacetate

Synonyms

  • 4-21-00-02903 (Beilstein Handbook Reference)
  • Aconitine triacetate
  • BRN 0077406
  • Triacetylaconitine

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 67806-02-4

System Generated Number

  • 0067806024

Structure Descriptors

InChI

1S/C40H53NO14/c1-10-41-18-37(19-47-6)26(51-20(2)42)16-27(48-7)39-25-17-38(54-22(4)44)33(53-36(46)24-14-12-11-13-15-24)28(25)40(55-23(5)45,35(34(38)50-9)52-21(3)43)29(32(39)41)30(49-8)31(37)39/h11-15,25-35H,10,16-19H2,1-9H3/t25-,26-,27+,28-,29?,30+,31-,32?,33-,34+,35+,37+,38-,39?,40-/m1/s1

InChIKey

OBOGIPHSFWTZPA-ZWYYSVDWSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2[C@H](C(C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)c7ccccc7)([C@H]([C@@H]5OC(=O)C)OC)OC(=O)C)OC(=O)C)OC)OC)OC(=O)C)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 125mg/kg (125mg/kg)   Journal of Ethnopharmacology. Vol. 4, Pg. 247, 1981.