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SR-12813

CAT: 0957-S8302-02Size: 50 mgDry Ice: YesHazardous: No
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CAT#:0957-S8302-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SR-12813 is a pregnane X receptor (PXR) agonist and HMG-CoA reductase inhibitor with an IC50 of 850 nM.
CAS Number
126411-39-0
Target
HMG-CoA Reductase
Activity
Metabolism
Molecular Formula
C24H42O7P2
Storage Conditions
2 years -80 in solvent

Chemical Information

P,P,P',P'-Tetraethyl P,P'-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethenylidene)bis(phosphonate)

SR12813 is an organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid). It has a role as a pregnane X receptor agonist. It is a member of phenols and an organic phosphonate.

CAS Number126411-39-0
PubChem CID446313
IUPAC Name4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
Molecular FormulaC24H42O7P2
Molecular Weight504.5
XLogP5.2
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity660
SMILES
CCOP(=O)(C(=CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
InChI
InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChIKey
YQLJDECYQDRSBI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of P,P,P',P'-Tetraethyl P,P'-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)ethenylidene)bis(phosphonate)
CAS: 126411-39-0
CID: 446313
Formula: C24H42O7P2
MW: 504.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.5
XLogP35.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count13
Exact Mass504.24057767
Monoisotopic Mass504.24057767
Topological Polar Surface Area91.3 Ų
Heavy Atom Count33
Formal Charge0
Complexity660
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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Alternative Products

CatalogName
B7236-50SR 12813
MBS579511SR-12813
A16125-25SR-12813 25mg
A16125-100SR-12813 100mg
A16125-5SR-12813 5mg
A16125-200SR-12813 200mg
A16125-50SR-12813 50mg

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