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

Hazards

Warning
Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, P501

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benztropine mesylate132-17-2Salt Bromocriptine mesylate22260-51-1Salt Almitrine bismesylate29608-49-9Salt Camostat mesylate59721-29-8Salt Bismuth tris(methanesulfonate)82617-81-0Salt Copper(2+) methanesulfonate54253-62-2Salt Betahistine mesylate54856-23-4Salt 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt86386-77-8Salt 1-Butyl-3-methylimidazolium methanesulfonate342789-81-5Salt 2-(2-(4-(4-Nitrobenzyloxy)phenyl)ethyl)isothiourea methanesulfonate182004-65-5Salt (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonate1175536-50-1Salt [(2R)-1-[(2S)-2-Amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid mesylate150080-09-4Salt

Similar compounds

(+)-Bromocriptine25614-03-342 % similar Cabergoline81409-90-735 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook