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Atorvastatin ethyl ester

CAT: 0804-HY-135378-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135378-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Atorvastatin ethyl ester is a derivative of Atorvastatin and displays strong inhibition of the 9-cis-RA-induced Gal4 reporter activity[1].
CAS Number
1146977-93-6
UNSPSC
12352005
Hazard Statement
H319, H360
Target
Drug Derivative
Type
Reference compound
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/atorvastatin-ethyl-ester.html
Purity
98.16
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
O=C(C1=C(C(C)C)N(CC[C@@H](O)C[C@@H](O)CC(OCC)=O)C(C2=CC=C(F)C=C2)=C1C3=CC=CC=C3)NC4=CC=CC=C4
Molecular Formula
C35H39FN2O5
Molecular Weight
586.69
Precautions
H319, H360
References & Citations
[1]Wang X , et al. Discovery of atorvastatin as a tetramer stabilizer of nuclear receptor RXRα through structure-based virtual screening. Bioorg Chem. 2019 Apr;85:413-419.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atorvastatin Ethyl Ester
CAS Number1146977-93-6
PubChem CID57892870
IUPAC Nameethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular FormulaC35H39FN2O5
Molecular Weight586.7
XLogP5.7
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count43
Formal Charge0
Complexity853
SMILES
CCOC(=O)C[C@@H](C[C@@H](CCN1C(=C(C(=C1C(C)C)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)F)O)O
InChI
InChI=1S/C35H39FN2O5/c1-4-43-30(41)22-29(40)21-28(39)19-20-38-33(23(2)3)32(35(42)37-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(38)25-15-17-26(36)18-16-25/h5-18,23,28-29,39-40H,4,19-22H2,1-3H3,(H,37,42)/t28-,29-/m1/s1
InChIKey
CXXBPVDOSCOVJU-FQLXRVMXSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin Ethyl Ester
CAS: 1146977-93-6
CID: 57892870
Formula: C35H39FN2O5
MW: 586.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.7
XLogP35.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass586.28430051
Monoisotopic Mass586.28430051
Topological Polar Surface Area101 Ų
Heavy Atom Count43
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count2
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
TRC-A791810-25MGAtorvastatin Ethyl Ester
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AR-P29326-01Atorvastatin ethyl ester (Atorvastatin EP Impurity M)
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TRC-A791845-25MGAtorvastatin Methyl Ester
RM-A202219-01Atorvastatin Isopropyl Ester
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