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3-Oxo Atorvastatin

CAT: 0931-T10120-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T10120-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
887196-30-7
Target
Others, Drug Metabolite
Related Pathways
Metabolism, Others
Bioactivity
3-Oxo Atorvastatin, an impurity of Atorvastatin, acts as an HMG-CoA reductase inhibitor and effectively decreases blood lipids.
Smiles
C(NC1=CC=CC=C1)(=O)C=2C(=C(N(CC[C@H](CC(CC(O)=O)=O)O)C2C(C)C)C3=CC=C(F)C=C3)C4=CC=CC=C4
Molecular Formula
C33H33FN2O5
Molecular Weight
556.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(5R)-7-(2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl)-5-hydroxy-3-oxoheptanoic acid
CAS Number887196-30-7
PubChem CID57831777
IUPAC Name(5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-oxoheptanoic acid
Molecular FormulaC33H33FN2O5
Molecular Weight556.6
XLogP5.1
Topological Polar Surface Area109
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count41
Formal Charge0
Complexity864
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](CC(=O)CC(=O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C33H33FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26,37H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-/m1/s1
InChIKey
JVFCMPKBFPIOON-AREMUKBSSA-N
Chemical Structure
2D Structure
2D structure of (5R)-7-(2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl)-5-hydroxy-3-oxoheptanoic acid
CAS: 887196-30-7
CID: 57831777
Formula: C33H33FN2O5
MW: 556.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.6
XLogP35.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass556.23735032
Monoisotopic Mass556.23735032
Topological Polar Surface Area109 Ų
Heavy Atom Count41
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count1
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
HY-1353813-Oxo Atorvastatin
RM-A202273-013-Oxo Atorvastatin; Atorvastatin EP Impurity O
RFC05282-015-Oxo atorvastatin
RM-A202231-01Atorvastatin 3-Oxo Methyl Ester
AR-A04666-013-Oxo Atorvastatin Sodium Salt
AR-A02807-01Atorvastatin 3-Oxo Sodium Salt
O847150rac-3-Oxo Atorvastatin Sodium Salt
TRC-O847145-50MG3-Oxo Atorvastatin tert-Butyl Ester
RM-A202225-01Atorvastatin 3-Oxo Acid Sodium Salt
RM-A202227-01Atorvastatin 5-Oxo Acid

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