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Thyroid hormone receptor beta agonist-1

CAT: 0013-GTR19234572-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234572-01Size:50 mg
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Description
Compound 3 (Thyroid hormone receptor beta agonist-1) is a selective THR-β agonist for research use. It is employed in studies of metabolic diseases, including in vitro receptor binding assays and in vivo models of dyslipidemia and NASH.
CAS Number
2140902-80-1
Field of Research
Metabolism Research, Metabolism Research; Pharmacology & Drug Discovery
Smiles
C (C1=CC (CC2=CC=CC=C2) =C (O) C=C1) C3=C (C) C=C (OCP (OCC (OC (C) (C) C) =O) (OCC (OC (C) (C) C) =O) =O) C=C3C
Molecular Formula
C35H45O9P
Molecular Weight
640.70
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Thyroid hormone receptor beta agonist-1
CAS Number2140902-80-1
PubChem CID168432125
IUPAC Nametert-butyl 2-[[4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phosphoryl]oxyacetate
Molecular FormulaC35H45O9P
Molecular Weight640.7
XLogP7.3
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Heavy Atom Count45
Formal Charge0
Complexity933
SMILES
CC1=CC(=CC(=C1CC2=CC(=C(C=C2)O)CC3=CC=CC=C3)C)OCP(=O)(OCC(=O)OC(C)(C)C)OCC(=O)OC(C)(C)C
InChI
InChI=1S/C35H45O9P/c1-24-16-29(17-25(2)30(24)20-27-14-15-31(36)28(19-27)18-26-12-10-9-11-13-26)40-23-45(39,41-21-32(37)43-34(3,4)5)42-22-33(38)44-35(6,7)8/h9-17,19,36H,18,20-23H2,1-8H3
InChIKey
DZVJIOXWYKSGQX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Thyroid hormone receptor beta agonist-1
CAS: 2140902-80-1
CID: 168432125
Formula: C35H45O9P
MW: 640.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight640.7
XLogP37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count17
Exact Mass640.28012001
Monoisotopic Mass640.28012001
Topological Polar Surface Area118 Ų
Heavy Atom Count45
Formal Charge0
Complexity933
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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