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Substance Name: 13-Hydroxylupanine-2-pyrrolecarbonic acid
RN: 6874-80-2
InChIKey: YFRYJFMFQOBOSY-YDRHNJASSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C20-H27-N3-O3

Molecular Weight

  • 357.451
 
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Names and Synonyms

Name of Substance

  • 13-Hydroxylupanine-2-pyrrolecarbonic acid

Synonyms

  • 13-Hydroxylupanine-2-pyrrolecarboxylic acid ester
  • Calpurnine
  • HOE 933
  • Oroboidine

Systematic Names

  • (2S-(2alpha,7beta,7abeta,14beta,14aalpha))-1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-2-yl ester
  • 1H-Pyrrole-2-carboxylic acid, dodecahydro-11-oxo-7,14-methano-2H,6H-dipyrido(1,2-alpha:1',2'-e)(1,5)diazocin-2-yl ester, (2S-(2-alpha,7-beta,7a-beta,14-beta,14a-alpha))-

Registry Numbers

CAS Registry Number

  • 6874-80-2

System Generated Number

  • 0006874802

Structure Descriptors

InChI

1S/C20H27N3O3/c24-19-5-1-4-17-13-9-14(12-23(17)19)18-10-15(6-8-22(18)11-13)26-20(25)16-3-2-7-21-16/h2-3,7,13-15,17-18,21H,1,4-6,8-12H2/t13-,14-,15-,17+,18-/m0/s1

InChIKey

YFRYJFMFQOBOSY-YDRHNJASSA-N

Smiles

[nH]1c(ccc1)C(=O)O[C@@H]1C[C@@H]2[N@@](C[C@H]3[C@@H]4N(C[C@H]2C3)C(CCC4)=O)CC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 3100ug/kg (3.1mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1651, 1976.
mouse LD50 oral 32mg/kg (32mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1651, 1976.
rat LD50 intravenous 3mg/kg (3mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1651, 1976.
rat LD50 oral > 132mg/kg (132mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1651, 1976.
rat LD50 subcutaneous 41mg/kg (41mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 26, Pg. 1651, 1976.