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SR 12813

CAT: 0607-B7236-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0607-B7236-50Size:50 mg
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Description
Pregnane X receptor (PXR) agonist
CAS Number
126411-39-0
Product Name Alternative
tetraethyl (2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl)bis(phosphonate)
Field of Research
Others Pregnane X Receptors
Purity
0.98
Form
A crystalline solid
Solubility
Soluble in DMSO
Smiles
OC(C(C(C)(C)C)=CC(/C=C(P(OCC)(OCC)=O)\P(OCC)(OCC)=O)=C1)=C1C(C)(C)C
Molecular Formula
C24H42O7P2
Molecular Weight
504.53
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

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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sc-204296ASR 12813
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