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Atorvastatin calcium salt trihydrate - 98%, high purity , CAS No.134523-03-8
Potent HMG-CoA reductase inhibitor
Basic Description
Synonyms
Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2) | 1H-Pyrrole-1-heptanoic acid, beta,delta-dihydroxy-2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-,
Specifications & Purity
98%
Biochemical and Physiological Mechanisms
Atorvastatin calcium salt trihydrate is a specific inhibitor of HMG-CoA reductase. HMG-CoA reductase is the enzyme that catalyzes the conversion of HMG-CoA to mevalonate, an early step in cholesterol biosynthesis. Atorvastatin is used in the treatment of
Storage Temp
Protected from light,Room temperature
Shipped In
Normal
Note
Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Pyrroles
Subclass
Substituted pyrroles
Intermediate Tree Nodes
Phenylpyrroles
Direct Parent
Diphenylpyrroles
Alternative Parents
Aromatic anilides Medium-chain hydroxy acids and derivatives Pyrrole carboxamides Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acid salts Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboximidic acids Carboxylic acids Organic metal halides Organic calcium salts Monocarboxylic acids and derivatives Organonitrogen compounds Organic zwitterions Organic oxides Carbonyl compounds Organopnictogen compounds Hydrocarbon derivatives Organofluorides
Molecular Framework
Not available
Substituents
2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Medium-chain fatty acid - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-3-carboxamide - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Hydroxy fatty acid - Aryl halide - Fatty acid - Fatty acyl - Aryl fluoride - Monocyclic benzene moiety - Hydroxy acid - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxylic acid salt - Carboxamide group - Secondary alcohol - Secondary carboxylic acid amide - Organic calcium salt - Carboximidic acid - Carboximidic acid derivative - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Alcohol - Organic oxide - Organopnictogen compound - Carbonyl group - Organic salt - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
External Descriptors
organic calcium salt
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
INCHI
InChI=1S/2C33H35FN2O5.Ca/c2*1-21(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;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1
InChIKey
FQCKMBLVYCEXJB-MNSAWQCASA-L
Smiles
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
Isomeric 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.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.[Ca+2]
WGK Germany
3
PubChem CID
60822
Molecular Weight
1155.34
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
1155.300 g/mol
XLogP3
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
12
Rotatable Bond Count
22
Exact Mass
1154.45 Da
Monoisotopic Mass
1154.45 Da
Topological Polar Surface Area
229.000 Ų
Heavy Atom Count
83
Formal Charge
0
Complexity
817.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
3
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C2302247
