2-Hydroxy Atorvastatin Lactone-d5 - ≥98 atom% D,≥95% , CAS No.265989-50-2

CAS: 265989-50-2 Cat. No.: H1005402 Molecular Weight: 561.700

GRADE & PURITY ≥98 atom% D,≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥98 atom% D, ≥95%

Storage

Room temperature

Purity

≥98 atom% D, ≥95%

Names and Identifiers

• Canonical Smiles: [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(N(C(=C2C(=O)NC3=CC=CC=C3O)C(C)C)CC[C@@H]4C[C@H](CC(=O)O4)O)C5=CC=C(C=C5)F)[2H])[2H]
• IUPAC Name: 5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-2-propan-2-ylpyrrole-3-carboxamide
• InChIKey: MNECBMZJZFGTIK-AABVQTEKSA-N
• INCHI: 1S/C33H33FN2O5/c1-20(2)31-30(33(40)35-26-10-6-7-11-27(26)38)29(21-8-4-3-5-9-21)32(22-12-14-23(34)15-13-22)36(31)17-16-25-18-24(37)19-28(39)41-25/h3-15,20,24-25,37-38H,16-19H2,1-2H3,(H,35,40)/t24-,25-/m1/s1/i3D,4D,5D,8D,9D
• Molecular Weight: 561.700

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 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Fluorobenzenes Delta valerolactones Oxanes Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Aromatic anilide - Pyrrole-3-carboxamide - Pyrrole-3-carboxylic acid or derivatives - Delta_valerolactone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Phenol - Delta valerolactone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Oxane - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactone - Carboxylic acid ester - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 561.700 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 561.269 Da
• Monoisotopic Mass: 561.269 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 874.000
• Isotope Atom Count: 5
• 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