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Substance Name: 6-Benzoylheteratisine
RN: 99759-48-5
InChIKey: XVVZJDDPRFFKTQ-UPWHZOCASA-N

Note

  • An Aconitum alkaloid.

Classification Code

  • Natural Product

Molecular Formula

  • C29-H37-N-O6

Molecular Weight

  • 495.612
 
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Names and Synonyms

Name of Substance

  • 6-Benzoylheteratisine

Synonyms

  • 6-Benzoylheteratisine
  • 6-O-Benzoylheteratisine
  • Heteratisan-14-one, 6-(benzoyloxy)-2-o-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1-alpha,6-beta)-
  • Heteratisine 6-benzoate

Systematic Names

  • 8H-13,3,6a-Ethanylylidene-7,10-methanooxepino(3,4-i)-1-benzazocin-8-one, tetradecahydro-14-(benzoyloxy)-1-ethyl-12a-hydroxy-6-methoxy-3-methyl-, (3R-(3-alpha,6-beta,6a-alpha,7-beta,7a-alpha,10-beta,12a-alpha,13-alpha,13a-beta,14S*,15R*))-
  • Heteratisan-14-one, 6-(benzoyloxy)-20-ethyl-8-hydroxy-1-methoxy-4-methyl-, (1alpha,6beta)-

Registry Numbers

CAS Registry Number

  • 99759-48-5

System Generated Number

  • 0099759485

Structure Descriptors

InChI

1S/C29H37NO6/c1-4-30-15-27(2)12-11-19(34-3)29-18-14-17-10-13-28(33,20(18)26(32)35-17)21(24(29)30)22(23(27)29)36-25(31)16-8-6-5-7-9-16/h5-9,17-24,33H,4,10-15H2,1-3H3/t17-,18?,19-,20?,21?,22+,23+,24?,27-,28+,29?/m0/s1

InChIKey

XVVZJDDPRFFKTQ-UPWHZOCASA-N

Smiles

C1C[C@]2(C[N@@]([C@@H]3[C@@H]4[C@H](OC(c5ccccc5)=O)[C@@H]2[C@@]3([C@H]1OC)[C@@H]1[C@@H]2[C@@]4(CC[C@H](OC2=O)C1)O)CC)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 2150ug/kg (2.15mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
European Journal of Pharmacology. Vol. 337, Pg. 165, 1997.