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Substance Name: Aconitane-3,8,13,14,15-pentol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, pentaacetate (ester), (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
RN: 85031-25-0
InChIKey: MCVSISBFKCPEKX-GHNLXNGZSA-N

Molecular Formula

  • C35-H51-N-O14

Molecular Weight

  • 709.7809
 
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Names and Synonyms

Synonyms

  • 4-21-00-02900 (Beilstein Handbook Reference)
  • Aconine pentaacetate
  • BRN 0076627
  • Pentaacetylaconine

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 85031-25-0

System Generated Number

  • 0085031250

Structure Descriptors

InChI

1S/C35H51NO14/c1-11-36-14-32(15-42-7)22(46-16(2)37)12-23(43-8)34-21-13-33(49-19(5)40)29(47-17(3)38)24(21)35(50-20(6)41,31(30(33)45-10)48-18(4)39)25(28(34)36)26(44-9)27(32)34/h21-31H,11-15H2,1-10H3/t21-,22-,23+,24-,25?,26?,27-,28+,29?,30+,31?,32+,33-,34?,35-/m1/s1

InChIKey

MCVSISBFKCPEKX-GHNLXNGZSA-N

Smiles

CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]2C(C([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@](C6OC(=O)C)([C@H](C5OC(=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 intraperitoneal 800mg/kg (800mg/kg)   Zhongcaoyao. Chinese Traditional and Herbal Medicine. Vol. 15, Pg. 180, 1984.
mouse LD50 intravenous 670mg/kg (670mg/kg)   Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 19, Pg. 641, 1984.
rat LDLo intravenous 739mg/kg (739mg/kg)   Yaoxue Xuebao. Acta Pharmaceutica Sinica. Pharmaceutical Journal. Vol. 19, Pg. 641, 1984.