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Methyllycaconitine citrate

CAT: 0607-B6556-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B6556-25Size:25 mg
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Description
α7-containing neuronal nicotinic receptors antagonist
CAS Number
112825-05-5
Field of Research
Neuroscience Nicotinic Receptor
Purity
0.98
Form
White solid
Solubility
Soluble in DMSO
Molecular Formula
C37H50N2O10·C6H8O7
Molecular Weight
874.93
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

Chemical Information

CID 132427696
CAS Number112825-05-5
PubChem CID132427696
IUPAC Name[(2R,3R,4S,5R,6S,8R,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](C34[C@@H]2[C@@H](C(C31)([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-FOROPSOMSA-N
Chemical Structure
2D Structure
2D structure of CID 132427696
CAS: 112825-05-5
CID: 132427696
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 Count11
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
456108-01Methyllycaconitine Citrate
A12681-100Methyllycaconitine citrate 100mg
A12681-25Methyllycaconitine citrate 25mg
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A12681-50Methyllycaconitine citrate 50mg
A12681-5Methyllycaconitine citrate 5mg
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A12681-10Methyllycaconitine citrate 10mg
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