chempirical

Dihydroergotamine mesylate

C34H41N5O8SCAS 6190-39-2679.79 g/mol

Open in Covalent MOL file
NONHOOHNONONHSOOOH
AlcoholAmideEtherLactamSulfonic acidTertiary amine

Properties

Molecular formula
C34H41N5O8S
Molar mass
679.79 g/mol
Exact mass
679.2676 Da
Melting point
230–235 °C
logP
2.43Crippen estimate
Polar surface area
176.1 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
4
Stereocentres
R, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS 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
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

28 names · show all
  • 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 methanesulfonate
  • Dihydroergotamine methanesulphonate
  • Dihytamine
  • DHE 45
  • Dihydergot
  • DETMS
  • 9,10-Dihydroergotamine mesylate
  • Dihydroergotamine monomethanesulfonate
  • (+)-Dihydroergotamine mesylate
  • Seglor
  • Dirgotarl
  • Morena
  • Orstanorm
  • Ergotonin
  • Ikaran
  • Tonopres
  • Diergo
  • Ergomimet
  • Endophleban
  • Migranal
  • Agit
  • Dergotamine
  • Ergont
  • Angionorm
  • Verladyn

Work with Dihydroergotamine mesylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ergotamine tartrate379-79-361 % similar Bromocriptine mesylate22260-51-148 % similar (+)-Bromocriptine25614-03-342 % similar Pergolide mesylate66104-23-237 % similar Cabergoline81409-90-735 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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