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Substance Name: Ergotaminine
RN: 639-81-6
UNII: 8A16V7W7F9
InChIKey: XCGSFFUVFURLIX-BRMNWJGKSA-N

Molecular Formula

  • C33-H35-N5-O5

Molecular Weight

  • 581.669
 
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Names and Synonyms

Name of Substance

  • Ergotaminine

Synonyms

  • Isoergotamine
  • UNII-8A16V7W7F9

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 639-81-6

FDA UNII

  • 8A16V7W7F9

System Generated Number

  • 0000639816

Structure Descriptors

InChI

1S/C33H35N5O5/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/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39)/t21-,25+,26-,27-,32+,33-/m0/s1

InChIKey

XCGSFFUVFURLIX-BRMNWJGKSA-N

Smiles

c12[nH]cc3c1c(C1=C[C@H](C(N[C@@]4(C(=O)N5[C@H](C(N6[C@H](CCC6)[C@@]5(O)O4)=O)Cc4ccccc4)C)=O)C[N@@]([C@H]1C3)C)ccc2