CAS 126411-39-0|diethyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenylphosphonate|SR12813|diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonat...

General Information

Structure

Molecular Formula

C₂₄H₄₂O₇P₂

Molecular Mass

504.533602

Exact Mass

504.24057694

Charge

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

Canonic Smiles

CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC

Isomeric Smiles

CCOP(=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC

Calculated Properties

JChem

LogD (pH = 7.4)

6.75

LogD (pH = 5.5)

6.75

Log P

6.75

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

10.42

Polar Surface Area

91.29

Polarizability

53.91

Molar Refractivity

133.20

LOG S

-5.28

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

diethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenyl]phosphonate

Synonyms

SR12813SR 12813Tetraethyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethenyl-1,1-bisphosphonateGW 485801SR-12813

IUPAC Traditional name

diethyl 2-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-(diethoxyphosphoryl)ethenylphosphonate

Names and Identifiers

Registration numbers

CAS Number

126411-39-0

MDL Number

MFCD00888473

PubChem SID

16096748046506324223442821

PubChem CID

446313

LINCS Database

LSM-37165

MetaboLights Database

MTBLS3750MTBLS2871MTBLS2825MTBLS673

KEGG ID

ACToR Database

BindingDB Database

CompTox Database

PubMed Citation Links

9298680919387915247248866291924486481

Protein Data Bank

PDBeChem Database

CHEMBL

IntAct Database

SureChEMBL Database

Reaxys Registry

DrugBank ID

CHEBI ID

Registration numbers

Properties

Physical Property

Solubility

DMSO: ≥10 mg/mL

H2O: insoluble

Apperance

solid

Product Information

Empirical Formula (Hill Notation)

C24H42O7P2

Purity

≥98%

Safety Information

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Properties

Related Proteins

Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB04466

Drug information: experimental

Sigma Aldrich

S4194

Biochem/physiol Actions
SR 12813 is a pregnane X receptor (PXR, NR 112) agonist; cholesterol lowering drug; HMGCoA reductase inhibitor.

ChEBI

CHEBI:77317

An organic phosphonate that is the tetraethyl ester of [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonic acid).

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• CAS Number

• MDL Number

• PubChem SID

• PubChem CID

• LINCS Database

• MetaboLights Database

• KEGG ID

• ACToR Database

• BindingDB Database

• CompTox Database

• PubMed Citation Links

• Protein Data Bank

• PDBeChem Database

• CHEMBL

• IntAct Database

• SureChEMBL Database

• Reaxys Registry

• DrugBank ID

• CHEBI ID

Registration numbers

Properties

• Physical Property

• Product Information

• Safety Information

Related Proteins

• PDB Bank

Molecular Spectra

Molecule Details

• DrugBank

• Sigma Aldrich

• ChEBI

References

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:4045