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Methyllycaconitine citrate

CAT: 0013-GTR19205416-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205416-01Size:1 mg
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Description
Methyllycaconitine citrate (MLA) is a potent and selective antagonist of the α7 nicotinic acetylcholine receptor (α7nAChR) with the ability to cross the blood-brain barrier. It is widely used as a pharmacological tool in neuroscience research to investigate receptor function in both in vitro binding assays and in vivo behavioral studies.
CAS Number
351344-10-0
Product Name Alternative
α7 nAChR, MLA
Field of Research
Neuroscience
Purity
98.03% (May vary between batches)
Solubility
H2O:1 mg/mL (1.14 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:4 mg/mL (4.57 mM) ; DMSO:100 mg/mL (114.3 mM)
Smiles
OC (=O) CC (O) (CC (O) =O) C (O) =O.[H][C@]12C[C@]3 ([H]) [C@] ([H]) ([C@H]1OC) [C@] (O) (C[C@@H]2OC) C1 (O) [C@@H] (OC) [C@@]2 ([H]) C33C1N (CC) C[C@]2 (COC (=O) c1ccccc1N1C (=O) C[C@H] (C) C1=O) CC[C@@H]3OC
Molecular Formula
C43H58N2O17
Molecular Weight
874.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Methyllycaconitine (citrate)
CAS Number351344-10-0
PubChem CID45073440
IUPAC Name[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC43H58N2O17
Molecular Weight874.9
Topological Polar Surface Area276
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Heavy Atom Count62
Formal Charge0
Complexity1610
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+;/m0./s1
InChIKey
INBLZNJHDLEWPS-OULUNZSJSA-N
Chemical Structure
2D Structure
2D structure of Methyllycaconitine (citrate)
CAS: 351344-10-0
CID: 45073440
Formula: C43H58N2O17
MW: 874.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight874.9
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count18
Rotatable Bond Count15
Exact Mass874.37354839
Monoisotopic Mass874.37354839
Topological Polar Surface Area276 Ų
Heavy Atom Count62
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
B6556-5Methyllycaconitine citrate
A12681-100Methyllycaconitine citrate 100mg
A12681-25Methyllycaconitine citrate 25mg
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217545Methyllycaconitine Citrate (AChR Receptor Antagonist, Methyllycaconitine Citrate, alpha7beta2 Receptor Antagonist, Methyllycaconitine Citrate, Methyllycaconitine, alpha7-Nicotinic Receptor Antagonist, Methyllycaconitine Citrate, Neuronal Nicotinic Receptor Antagonist, Methyllycaconitine Citrate) discontinued
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