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Substance Name: Ergotaminine methanesulfonate
RN: 74137-68-1
InChIKey: BTLDVNBXSZELNL-VIOHXRIZSA-N

Molecular Formula

  • C33-H35-N5-O5.C-H4-O3-S

Molecular Weight

  • 677.7751
 
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Names and Synonyms

Results Name

  • Ergotaminine methanesulfonate

Synonym

  • Ergotaminine methanesulfonate

Systematic Name

  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'-alpha,8-alpha)-, monomethanesulfonate (salt)

Registry Numbers

CAS Registry Number

  • 74137-68-1

System Generated Number

  • 0074137681

Molecular Formulas

Molecular Formula

  • C33-H35-N5-O5.C-H4-O3-S

Molecular Formula Fragments

  • C-H4-O3-S
  • C33-H35-N5-O5
  • COMPONENT

Structure Descriptors

InChI

1S/C33H35N5O5.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-5(2,3)4/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,25+,26+,27+,32-,33+;/m1./s1

InChIKey

BTLDVNBXSZELNL-VIOHXRIZSA-N

Smiles

C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5CN([C@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C.CS(=O)(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 300mg/kg (300mg/kg)   British UK Patent Application. Vol. #2025960,