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Defluoro Atorvastatin Sodium Salt , CAS No.433289-84-0
Basic Description
Synonyms
831WX29C91 | HY-135373 | Q27269377 | A872716 | A899691 | Desfluoroatorvastatin | desfluoro-atorvastatin | CHEBI:191096 | SCHEMBL4428595 | 1H-Pyrrole-1-heptanoic acid, beta,delta-dihydroxy-2-(1-methylethyl)-4,5-diphenyl-3-((phenylamino)carbonyl)-, (betaR,d
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Defluoro Atorvastatin Sodium Salt is an impurity of Atorvastatin in bulk drug and tablets.
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 Amino fatty acids Hydroxy fatty acids Heterocyclic fatty acids Beta hydroxy acids and derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Medium-chain fatty acid - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Amino fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Heterocyclic fatty acid - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Hydroxy acid - Benzenoid - Heteroaromatic compound - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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
Not available
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
IUPAC Name
(3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
INCHI
InChI=1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1
InChIKey
SWFBJYRYCRZMSB-KAYWLYCHSA-N
Smiles
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
Isomeric SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
Molecular Weight
562.63
Reaxy-Rn
52707935
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=52707935&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in DMSO and Methanol
Melt Point(°C)
192-194
Molecular Weight
540.600 g/mol
XLogP3
4.900
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
12
Exact Mass
540.262 Da
Monoisotopic Mass
540.262 Da
Topological Polar Surface Area
112.000 Ų
Heavy Atom Count
40
Formal Charge
0
Complexity
788.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
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
1
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