chempirical

Bromocriptine mesylate

C33H44BrN5O8SCAS 22260-51-1750.71 g/mol

Open in Covalent MOL file
ONOHONHONHBrNONSOOOH
AlcoholAlkeneAmideAryl halideEtherLactamSulfonic acidTertiary amine

Properties

Molecular formula
C33H44BrN5O8S
Molar mass
750.71 g/mol
Exact mass
749.2094 Da
Melting point
192–196 °C (decomposes)
logP
3.54Crippen estimate
Polar surface area
176.1 Ų
H-bond donors / acceptors
4 / 8
Rotatable bonds
5
Stereocentres
S, S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
22260-51-1
SMILES
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](N=C(O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CS(=O)(=O)O
InChIKey
NOJMTMIRQRDZMT-GSPXQYRGSA-N
InChI
InChI=1S/C32H40BrN5O5.CH4O3S/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1

Weigh it out

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

Names and synonyms

14 names · show all
  • Ergotaman-3′,6′,18-trione, 2-bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5α)-, methanesulfonate (1:1)
  • Ergocryptine, 2-bromo-, monomethanesulfonate (salt)
  • Ergotaman-3′,6′,18-trione, 2-bromo-12′-hydroxy-2′-(1-methylethyl)-5′-(2-methylpropyl)-, (5′α)-, monomethanesulfonate (salt)
  • Indolo[4,3-fg]quinoline, ergotaman-3′,6′,18-trione deriv.
  • 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotaman-3′,6′,18-trione deriv.
  • Bromocriptine methanesulfonate
  • Parlodel
  • Bromocryptine mesylate
  • CB 154
  • Bromocryptine methanesulfonate
  • Pravidel
  • Bagren
  • (+)-Bromocriptine methanesulfonate
  • Cycloset

Work with Bromocriptine 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

(+)-Bromocriptine25614-03-392 % similar Ergotamine tartrate379-79-352 % similar Dihydroergotamine mesylate6190-39-248 % similar (+)-Lysergic acid diethylamide50-37-331 % similar

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

Elsewhere

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