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Substance Name: 3-Acetyljesaconitine
RN: 119212-25-8
InChIKey: CNLXQWRNADIJPA-KAAADNTHSA-N

Molecular Formula

  • C37-H51-N-O13

Molecular Weight

  • 717.8039
 
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Names and Synonyms

Results Name

  • 3-Acetyljesaconitine

Synonyms

  • 3-Acetyljesaconitine
  • 3-O-Acetyljesaconitine
  • BRN 4777723

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 119212-25-8

System Generated Number

  • 0119212258

Structure Descriptors

InChI

1S/C37H51NO13/c1-9-38-16-34(17-44-4)23(49-18(2)39)14-24(46-6)36-22-15-35(43)31(50-33(42)20-10-12-21(45-5)13-11-20)25(22)37(51-19(3)40,30(41)32(35)48-8)26(29(36)38)27(47-7)28(34)36/h10-13,22-32,41,43H,9,14-17H2,1-8H3/t22-,23-,24+,25-,26?,27+,28-,29?,30+,31-,32+,34+,35-,36?,37-/m1/s1

InChIKey

CNLXQWRNADIJPA-KAAADNTHSA-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)c7ccc(cc7)OC)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)OC(=O)C)COC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 870ug/kg (0.87mg/kg)   Chemical and Pharmaceutical Bulletin. Vol. 39, Pg. 379, 1991.