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2-Hydroxy Atorvastatin Lactone , CAS No.163217-74-1

COA

Cas Number: 163217-74-1
Molecular Weight: 556.62
PubChem CID: 10650434

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Item Number

H339008

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SKU	Size	Availability	Price	Qty
H339008-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$332.90

a selective and competitive HMGCR (HMG-CoA reductase) inhibitor

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Drug Metabolite (241) Metabolic Enzyme/Protease (4860) Metabolite (5307)

Basic Description

Synonyms	2-Hydroxy Atorvastatin Lactone \| O-Hydroxy atorvastatin lactone \| UNII-N8OH05250C \| Ortho-Hydroxy Atorvastatin Lactone \| 5-(4-fluorophenyl)-1-{2-[(2r,4r)-4-hydroxy-6-oxotetrahydro-2h-pyran-2-yl]ethyl}-n-(2-hydroxyphenyl)-2-isopropyl-4-phenyl-1h-pyrrole-3-
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	2-Hydroxy Atorvastatin Lactone is a metabolite of Atorvastatin, which is a selective and competitive HMGCR (HMG-CoA reductase) inhibitor.

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
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

Names and Identifiers

IUPAC Name	5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N-(2-hydroxyphenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxamide
INCHI	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
InChIKey	MNECBMZJZFGTIK-JWQCQUIFSA-N
Smiles	CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O
Isomeric SMILES	CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5O
Molecular Weight	556.62
Reaxy-Rn	13573223
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13573223&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Solubility	Soluble in DMF, DMSO, Ethyl Acetate and Methanol
Melt Point(°C)	96-102° C
Molecular Weight	556.600 g/mol
XLogP3	5.400
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	556.237 Da
Monoisotopic Mass	556.237 Da
Topological Polar Surface Area	101.000 Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	874.000
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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