Dihydroergotoxine mesylate

C₃₃H₄₅N₅O₅CAS 8067-24-1591.75 g/mol

Open in Covalent MOL file

Alcohol Amide Ether Lactam Tertiary 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 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 5

Hazards

Danger

H228 Flammable solid57.1% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin14.3% of notifiers
H315 Causes skin irritation14.3% of notifiers
H319 Causes serious eye irritation14.3% of notifiers
H332 Harmful if inhaled71.4% of notifiers
H335 May cause respiratory irritation14.3% of notifiers
H360 May damage fertility or the unborn child28.6% of notifiers
H360F May damage fertility14.3% of notifiers
H412 Harmful to aquatic life with long lasting effects57.1% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P210, P240, P241, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, P501

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)

Weigh it out

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

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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