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Substance Name: Caffeine mixture with ergotamine tartrate
RN: 69063-86-1
InChIKey: DNYHHPGATRPVJR-HKVNKYADSA-N

Note

  • Combination of caffeine & ergotamine tartrate.

Classification Codes

  • Drug / Therapeutic Agent
  • Human Data
  • Reproductive Effect

Molecular Formulas

  • C33-H35-N5-O5.C8-H10-N4-O2.1/2C4-H6-O6
  • C66-H70-N10-O10.C16-H20-N8-O4.C4-H6-O6

Molecular Weight

  • 909.949
 
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Names and Synonyms

Results Name

  • Caffeine mixture with ergotamine tartrate

Name of Substance

  • Cafergot

Synonyms

  • Cafergamine
  • Cafergot
  • Caffeine mixture with ergotamine
  • Caffeine mixture with ergotamine tartrate
  • Ergotamine mixture with Caffeine
  • Ergotamine tartrate and caffeine
  • Migergot
  • Wigraine

Systematic Name

  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha)-, (R-(R*,R*))-2,3-dihydroxybutanedioate (2:1) (salt), mixt. with 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione

Registry Numbers

CAS Registry Number

  • 69063-86-1

System Generated Number

  • 0069063861

Molecular Formulas

Molecular Formulas

  • C33-H35-N5-O5.C8-H10-N4-O2.1/2C4-H6-O6
  • C66-H70-N10-O10.C16-H20-N8-O4.C4-H6-O6

Molecular Formula Fragments

  • C16-H20-N8-O4
  • C33-H35-N5-O5
  • C4-H6-O6
  • C66-H70-N10-O10
  • C8-H10-N4-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C33H35N5O4.C8H10N4O2.C4H6O6/c1-33(32(41)38-27(14-19-8-4-3-5-9-19)30(40)37-13-7-12-25(37)31(38)42-33)35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-26(23)36(2)18-21;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,31,34H,7,12-14,16,18H2,1-2H3,(H,35,39);4H,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t21-,25?,26-,27+,31?,33-;;1-,2-/m1.0/s1

InChIKey

DNYHHPGATRPVJR-HKVNKYADSA-N

Smiles

n1(C)c(=O)n(C)c2c(c1=O)n(C)cn2.c12[nH]cc3c1c(C1=C[C@@H](C(N[C@@]4(C(N5[C@@H](Cc6ccccc6)C(N6CCC[C@@H]6[C@@H]5O4)=O)=O)C)=O)C[N@@]([C@H]1C3)C)ccc2.OC([C@H]([C@@H](C(O)=O)O)O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
women TDLo rectal 5120ug/kg/32D (5.12mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR CONSTRICTION Human Toxicology. Vol. 5, Pg. 61, 1986.