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AMG 837 (calcium hydrate)

CAT: 0013-GTR19153766-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19153766-01Size:100 mg
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Description
AMG 837 calcium hydrate is a potent GPR40 agonist (EC50=13 nM) with a superior pharmacokinetic profile and robust glucose-dependent stimulation of insulin secretion in rodents.
CAS Number
1259389-38-2
Purity
>98%
Smiles
[O-]C (C[C@H] (C#CC) C1=CC=C (C=C1) OCC2=CC=CC (C3=CC=C (C (F) (F) F) C=C3) =C2) =O.[0.5Ca].O
Molecular Formula
C26H22F3O4-
Molecular Weight
455.4462
Notes
For research use only.

Chemical Information

AMG-837 Calcium Hydrate
CAS Number1259389-38-2
PubChem CID138107175
IUPAC Namecalcium;bis((3S)-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]hex-4-ynoate);hydrate
Molecular FormulaC52H42CaF6O7
Molecular Weight933.0
Topological Polar Surface Area99.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count66
Formal Charge0
Complexity655
SMILES
CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F.CC#C[C@@H](CC(=O)[O-])C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F.O.[Ca+2]
InChI
InChI=1S/2C26H21F3O3.Ca.H2O/c2*1-2-4-21(16-25(30)31)20-9-13-24(14-10-20)32-17-18-5-3-6-22(15-18)19-7-11-23(12-8-19)26(27,28)29;;/h2*3,5-15,21H,16-17H2,1H3,(H,30,31);;1H2/q;;+2;/p-2/t2*21-;;/m00../s1
InChIKey
QDINKBCSIAWNMP-XYDYARRRSA-L
Chemical Structure
2D Structure
2D structure of AMG-837 Calcium Hydrate
CAS: 1259389-38-2
CID: 138107175
Formula: C52H42CaF6O7
MW: 933.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight933.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass932.2460635
Monoisotopic Mass932.2460635
Topological Polar Surface Area99.7 Ų
Heavy Atom Count66
Formal Charge0
Complexity655
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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