Ergotamine tartrate

CAS Registry Number®

379-79-3

CAS Name

Ergotamine tartrate

Molecular Formula

C33H35N5O5.1/2C4H6O6

Cite this Page

Ergotamine tartrate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=379-79-3 (retrieved 2024-11-22) (CAS RN: 379-79-3).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    203 °C (decomp)

Source(s)

  • (1) Drugs - Synonyms and Properties data were obtained from Ashgate Publishing Co. (US)

Other Names and Identifiers

InChI

InChI=1S/C33H35N5O5.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h3-6,8-11,15,17,21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t21-,25-,26+,27+,32-,33+;1-,2-/m11/s1

InChIKey

InChIKey=NMTWKEWYQXZGCI-LYOWLMOVSA-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.[C@@H]([C@H](C(O)=O)O)(C(O)=O)O

Canonical SMILES

O=C(O)C(O)C(O)C(=O)O.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)-, (5α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
  • Ergotamine tartrate
  • Ergotamine, tartrate (2:1) (salt)
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (2:1) (salt)
  • Ergotaman-3′,6′,18-trione, 12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1) (salt)

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Deleted or Replaced CAS Registry Numbers

98260-31-2