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Molecule

Dihydroergotamine Mesylate

CAS: 6190-39-2 · C34H41N5O8S

2D Structure

3D Structure

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Basic Information

CAS Registry Number
6190-39-2
Molecular Formula
C34H41N5O8S
Molecular Mass
679.80 g/mol

Identifiers

CAS Registry Number

6190-39-2

SMILES

CN1C[C@H](C(O)=N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O

InChI Key

ADYPXRFPBQGGAH-UMYZUSPBSA-N

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

Names and Synonyms

  • Dihydroergotamine Mesylate Synonym
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, methanesulfonate (1:1) Synonym
  • Ergotaman-3′,6′,18-trione, 9,10-dihydro-12′-hydroxy-2′-methyl-5′-(phenylmethyl)-, (5′α,10α)-, monomethanesulfonate (salt) Synonym
  • Ergotamine, 9,10-dihydro-, monomethanesulfonate (salt) Synonym
  • Dihydroergotamine mesylate Synonym
  • Dihydroergotamine methanesulfonate Synonym
  • Dihydroergotamine methanesulphonate Synonym
  • Dihytamine Synonym
  • DHE 45 Synonym
  • Dihydergot Synonym
  • DETMS Synonym
  • 9,10-Dihydroergotamine mesylate Synonym
  • Dihydroergotamine monomethanesulfonate Synonym
  • (+)-Dihydroergotamine mesylate Synonym
  • Seglor Synonym
  • Dirgotarl Synonym
  • Morena Synonym
  • Orstanorm Synonym
  • Ergotonin Synonym
  • Ikaran Synonym
  • Tonopres Synonym
  • Diergo Synonym
  • Ergomimet Synonym
  • Endophleban Synonym
  • Migranal Synonym
  • Agit Synonym
  • Dergotamine Synonym
  • Ergont Synonym
  • Angionorm Synonym
  • Verladyn Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 679.80 g/mol CAS Common Chemistry
679.7960000000002 g/mol RDKit
679.796 g/mol RDKit
680.797 g/mol chempirical lib
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 CAS Common Chemistry
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 CAS Common Chemistry
InChI Key InChIKey=ADYPXRFPBQGGAH-UMYZUSPBSA-N CAS Common Chemistry
Melting Point 230-235 °C CAS Common Chemistry
Name Dihydroergotamine mesylate CAS Common Chemistry
Heavy Atom Count 48 RDKit
Hydrogen Bond Acceptors 8 RDKit
Hydrogen Bond Donors 4 RDKit
Rotatable Bonds 4 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 176.06999999999996 Ų RDKit
176.07 Ų RDKit
LogP 2.4254000000000016 RDKit
2.4254 RDKit
Molar Refractivity 176.75989999999956 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.5 RDKit
0.53 chempirical lib
Exact Mass 679.2675842720002 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 679.80 g/mol. Edit any field — others recompute live.

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