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Atorvastatin Calcium Salt Trihydrate - 97%, high purity , CAS No.344423-98-9
Basic Description
Synonyms
Calcium(3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoatetrihydrate | 344423-98-9 (calcium trihydrate) | Lipitor, Atorvastatin calcium trihydrate | Ocustatin component atorvastatin calcium trihyd
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Atorvastatin Calcium, off white crystalline powder. It is a synthetic selective inhibitor of HMG-CoA reductase. It is insoluble in aqueous solution with pH below 4 and is freely soluble in methanol.
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 Hydroxy fatty acids Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Organic metal halides Organic calcium salts Monocarboxylic acids and derivatives Organonitrogen compounds Organic zwitterions Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organofluorides Carbonyl compounds
Molecular Framework
Not available
Substituents
2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-3-carboxamide - Medium-chain fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Hydroxy fatty acid - Fatty acyl - Fatty acid - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Vinylogous amide - Heteroaromatic compound - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid salt - Carboxamide group - Organic calcium salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic salt - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Alcohol - 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
hydrate - statin (synthetic)
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.
Names and Identifiers
Pubchem Sid
504759788
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504759788
IUPAC Name
calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;trihydrate
INCHI
InChI=1S/2C33H35FN2O5.Ca.3H2O/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);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
InChIKey
SHZPNDRIDUBNMH-NIJVSVLQSA-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.O.O.O.[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.O.O.O.[Ca+2]
Alternate CAS
134523-03-8
Molecular Weight
1155.4(as Anhydrous)
Reaxy-Rn
45453419
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45453419&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
1209.400 g/mol
XLogP3
Hydrogen Bond Donor Count
9
Hydrogen Bond Acceptor Count
15
Rotatable Bond Count
22
Exact Mass
1208.48 Da
Monoisotopic Mass
1208.48 Da
Topological Polar Surface Area
232.000 Ų
Heavy Atom Count
86
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
6
Citations of This Product
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1 Citations
D1904072