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Atorvastatin acetonide

CAT: 0804-HY-135379-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-135379-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Atorvastatin acetonide is an impurity of Atorvastatin, and extracted from patent WO2011131605A1, Compound 4. Atorvastatin is an orally active HMG-CoA reductase inhibitor and has the ability to effectively decrease blood lipids[1].
CAS Number
581772-29-4
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Cardiovascular Disease
Assay Protocol
https://www.medchemexpress.com/atorvastatin-acetonide.html
Solubility
10 mM in DMSO
Smiles
O=C(O)C[C@@H]1OC(C)(C)O[C@H](CCN2C(C3=CC=C(F)C=C3)=C(C4=CC=CC=C4)C(C(NC5=CC=CC=C5)=O)=C2C(C)C)C1
Molecular Formula
C36H39FN2O5
Molecular Weight
598.70
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]De Ben Lange, et al. PRODUCTION OF ATORVASTATIN LOW IN ETHER IMPURITIES. WO2011131605A1.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Atorvastatin Acetonide
CAS Number581772-29-4
PubChem CID10974031
IUPAC Name2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
Molecular FormulaC36H39FN2O5
Molecular Weight598.7
XLogP6.5
Topological Polar Surface Area89.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count44
Formal Charge0
Complexity941
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC(O2)(C)C)CC(=O)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C36H39FN2O5/c1-23(2)33-32(35(42)38-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(25-15-17-26(37)18-16-25)39(33)20-19-28-21-29(22-30(40)41)44-36(3,4)43-28/h5-18,23,28-29H,19-22H2,1-4H3,(H,38,42)(H,40,41)/t28-,29-/m1/s1
InChIKey
YFMKJVDVNPLQFO-FQLXRVMXSA-N
Chemical Structure
2D Structure
2D structure of Atorvastatin Acetonide
CAS: 581772-29-4
CID: 10974031
Formula: C36H39FN2O5
MW: 598.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight598.7
XLogP36.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass598.28430051
Monoisotopic Mass598.28430051
Topological Polar Surface Area89.8 Ų
Heavy Atom Count44
Formal Charge0
Complexity941
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T10401-01Atorvastatin acetonide
TRC-I261120-1GIsopropyl Acetonide Atorvastatin
RM-A202222-01Atorvastatin Acetonide; Atorvastatin EP Impurity P
RM-A202229-01Atorvastatin Acetonide Methyl Ester
MBS6047615-012-Benzyloxy Atorvastatin Acetonide
FA18013-01Atorvastatin acetonide tert-butyl ester
259717-01Atorvastatin acetonide discontinued. See 002932
002933Atorvastatin Acetonide Acyl-β-D-glucuronide
FD20888-01Defluoro atorvastatin acetonide tert-butyl ester

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