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Atorvastatin (Standard)

CAT: 0804-HY-B0589RSize: 1 EachDry Ice: NoHazardous: No
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CAS Number
134523-00-5
Type
Reference Standards
Related Pathways
Autophagy;Metabolic Enzyme/Protease
Field of Research
Metabolic Disease; Inflammation/Immunology; Cancer
Assay Protocol
https://www.medchemexpress.com/atorvastatin-standard.html
Smiles
O=C(C(C(C1=CC=CC=C1)=C(C2=CC=C(F)C=C2)N3CC[C@@H](O)C[C@@H](O)CC(O)=O)=C3C(C)C)NC4=CC=CC=C4
Molecular Weight
558.64
References & Citations
[1]Nawrocki, J.W., et al., Reduction of LDL cholesterol by 25% to 60% in patients with primary hypercholesterolemia by atorvastatin, a new HMG-CoA reductase inhibitor. Arterioscler Thromb Vasc Biol, 1995. 15(5): p. 678-82.|[2]Santodomingo-Garzón T, et al. Atorvastatin inhibits inflammatory hypernociception. Br J Pharmacol. 2006 Sep;149(1):14-22.|[3]Turner NA, et al. Comparison of the efficacies of five different statins on inhibition of human saphenous vein smooth muscle cell proliferation and invasion. J Cardiovasc Pharmacol. 2007 Oct;50(4):458-61.|[4]Song XJ, et al. Atorvastatin inhibits myocardial cell apoptosis in a rat model with post-myocardial infarction heart failure by downregulating ER stress response. Int J Med Sci. 2011;8(7):564-72.|[5] Li Y, et al. Inhibition of endoplasmic reticulum stress signaling pathway: A new mechanism of statins to suppress the development of abdominal aortic aneurysm. PLoS One. 2017 Apr 3;12(4):e0174821.|[6]Ming-Bai Hu, et al. Atorvastatin induces autophagy in MDA-MB-231 breast cancer cells. Ultrastruct Pathol. Sep-Oct 2018;42(5):409-415.
Shipping Conditions
Room temperature

Chemical Information

Atorvastatin

Atorvastatin is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as a xenobiotic and an environmental contaminant. It is a member of pyrroles, a dihydroxy monocarboxylic acid, an aromatic amide, a member of monofluorobenzenes and a statin (synthetic). It is functionally related to a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).

CAS Number134523-00-5
PubChem CID60823
IUPAC Name(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Molecular FormulaC33H35FN2O5
Molecular Weight558.6
XLogP5
Topological Polar Surface Area112
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity822
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
InChIKey
XUKUURHRXDUEBC-KAYWLYCHSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin
CAS: 134523-00-5
CID: 60823
Formula: C33H35FN2O5
MW: 558.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.6
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass558.25300038
Monoisotopic Mass558.25300038
Topological Polar Surface Area112 Ų
Heavy Atom Count41
Formal Charge0
Complexity822
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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