Atorvastatin Dehydro Lactone - ≥95% , CAS No.442851-50-5

CAS: 442851-50-5 Cat. No.: A1237093 EC Number: 642-041-2 PubChem CID: 10186417

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=C(C(=C(N1CCC2CC=CC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
• IUPAC Name: 5-(4-fluorophenyl)-1-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
• InChIKey: GYIXAUAZYJKKST-MHZLTWQESA-N
• INCHI: 1S/C33H31FN2O3/c1-22(2)31-30(33(38)35-26-12-7-4-8-13-26)29(23-10-5-3-6-11-23)32(24-16-18-25(34)19-17-24)36(31)21-20-27-14-9-15-28(37)39-27/h3-13,15-19,22,27H,14,20-21H2,1-2H3,(H,35,38)/t27-/m0/s1
• Isomeric SMILES: CC(C)C1=C(C(=C(N1CC[C@@H]2CC=CC(=O)O2)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
• PubChem CID: 10186417

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Aromatic anilides Pyrrole carboxamides Dihydropyranones Fluorobenzenes Aryl fluorides Vinylogous amides Enoate esters Heteroaromatic compounds Secondary carboxylic acid amides Lactones Monocarboxylic acids and derivatives Azacyclic compounds Oxacyclic compounds Organic oxides Organofluorides Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Aromatic anilide - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Dihydropyranone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyran - Benzenoid - Heteroaromatic compound - Vinylogous amide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 522.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 522.232 Da
• Monoisotopic Mass: 522.232 Da
• Topological Polar Surface Area: 60.300 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 842.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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