chempirical

Dihydroergotoxine mesylate

C33H45N5O5CAS 8067-24-1591.75 g/mol

Open in Covalent MOL file
ONNOONHONHNOH
AlcoholAmideEtherLactamTertiary amine

Properties

Molecular formula
C33H45N5O5
Molar mass
591.75 g/mol
Exact mass
591.3421 Da
logP
2.91Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
8067-24-1
SMILES
CCC(C)(C)C1C(=O)N2CCCC2C3(N1C(=O)C(O3)(C(C)C)NC(=O)C4CC5C(CC6=CNC7=CC=CC5=C67)N(C4)C)O
InChIKey
YLXBZBPHTNJZQE-UHFFFAOYSA-N
InChI
InChI=1S/C33H45N5O5/c1-7-31(4,5)27-29(40)37-13-9-12-25(37)33(42)38(27)30(41)32(43-33,18(2)3)35-28(39)20-14-22-21-10-8-11-23-26(21)19(16-34-23)15-24(22)36(6)17-20/h8,10-11,16,18,20,22,24-25,27,34,42H,7,9,12-15,17H2,1-6H3,(H,35,39)

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Names and synonyms

37 names · show all
  • Ergotoxine, dihydro-, methanesulfonate (1:1)
  • Co-dergocrine mesylate
  • Codergocrine methanesulfonate
  • Ergoloid mesylates
  • Coristin
  • Codergine mesylate
  • Co-dercrine mesylate
  • Novofluen
  • Dacoren
  • Ergohydrin
  • Ergoplus
  • Trigot
  • Sponsin
  • Dulcion
  • Ergodesit
  • Perenan
  • Progeril
  • Decril
  • Deapril ST
  • Hydergyne
  • Orphol
  • Dihydroergotoxine mesilate
  • Alkergot
  • Deapril
  • Gerimal
  • Hydergine
  • Ergotoxine, dihydro-, monomethanesulfonate (salt)
  • Indolo[4,3-fg]quinoline, ergotoxine deriv.
  • 8H-Oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine, ergotoxine deriv.
  • Dihydroergotoxine methanesulfonate
  • CCK 179
  • Hydergin
  • Dihydroergotoxin methanesulfonate
  • Dihydroergotoxin mesylate
  • Circanol
  • Ischelium
  • Redergin

Work with Dihydroergotoxine 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

Dihydroergotamine mesylate6190-39-255 % similar Ergotamine tartrate379-79-340 % similar (+)-Bromocriptine25614-03-336 % similar Cabergoline81409-90-736 % similar Bromocriptine mesylate22260-51-134 % similar Pergolide mesylate66104-23-231 % similar

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

Elsewhere

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