Ergotamine

CAS Registry Number®

113-15-5
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CAS Name

Ergotamine

Molecular Formula

C33H35N5O5

Molecular Mass

581.66

Cite this Page

Ergotamine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=113-15-5 (retrieved 2024-04-19) (CAS RN: 113-15-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    213-214 °C (decomp)

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

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+/m1/s1

InChIKey

InChIKey=XCGSFFUVFURLIX-VFGNJEKYSA-N

SMILES

O[C@@]12N([C@@H](CC3=CC=CC=C3)C(=O)N4[C@]1(CCC4)[H])C(=O)[C@@](NC(=O)[C@@H]5C=C6C=7C=8C(C[C@]6(N(C)C5)[H])=CNC8C=CC7)(C)O2

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)C)C5C=C6C=7C=CC=C8NC=C(C87)CC6N(C)C5

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-
  • Ergotamine
  • 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
  • Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
  • (5′α)-12′-Hydroxy-2′-methyl-5′-(phenylmethyl)ergotaman-3′,6′,18-trione

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Deleted or Replaced CAS Registry Numbers

6915-20-4, 98260-30-1, 1062589-51-8, 1080650-16-3

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