Dihydroergotamine mesylate

CAS Registry Number®

6190-39-2

CAS Name

Dihydroergotamine mesylate

Molecular Formula

C33H37N5O5.CH4O3S

Cite this Page

Dihydroergotamine mesylate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=6190-39-2 (retrieved 2024-11-21) (CAS RN: 6190-39-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    230-235 °C

Source(s)

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

Other Names and Identifiers

InChI

InChI=1S/C33H37N5O5.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/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;/m1./s1

InChIKey

InChIKey=ADYPXRFPBQGGAH-UMYZUSPBSA-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[C@@]6(C=7C=8C(C[C@]6(N(C)C5)[H])=CNC8C=CC7)[H])(C)O2.S(C)(=O)(=O)O

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)C)C5CN(C)C6CC7=CNC8=CC=CC(=C87)C6C5.O=S(=O)(O)C

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, methanesulfonate (1:1)
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, monomethanesulfonate (salt)
  • Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt)
  • Dihydroergotamine mesylate
  • Dihydroergotamine methanesulfonate

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Deleted or Replaced CAS Registry Numbers

122074-71-9, 37-48-9, 1381-02-8, 5707-14-2, 11041-28-4, 56532-69-5, 885319-97-1

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