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Desfluoro-atorvastatin

CAT: 0931-T15099-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T15099-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
433289-84-0
Target
Others, Drug Metabolite
Related Pathways
Metabolism, Others
Bioactivity
Desfluoro-atorvastatin is an Atorvastatin impurity. Atorvastatin is an orally active inhibitor of HMG-CoA reductase. It has the ability to effectively decrease blood lipids.
Smiles
C(NC1=CC=CC=C1)(=O)C=2C(=C(N(CC[C@H](C[C@H](CC(O)=O)O)O)C2C(C)C)C3=CC=CC=C3)C4=CC=CC=C4
Molecular Formula
C33H36N2O5
Molecular Weight
540.65
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(betaR,deltaR)-beta,delta-Dihydroxy-2-(1-methylethyl)-4,5-diphenyl-3-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid

Defluoroatorvastatin is a member of pyrroles.

CAS Number433289-84-0
PubChem CID11191954
IUPAC Name(3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Molecular FormulaC33H36N2O5
Molecular Weight540.6
XLogP4.9
Topological Polar Surface Area112
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count40
Formal Charge0
Complexity788
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C33H36N2O5/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39)/t26-,27-/m1/s1
InChIKey
SWFBJYRYCRZMSB-KAYWLYCHSA-N
Chemical Structure
2D Structure
2D structure of (betaR,deltaR)-beta,delta-Dihydroxy-2-(1-methylethyl)-4,5-diphenyl-3-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid
CAS: 433289-84-0
CID: 11191954
Formula: C33H36N2O5
MW: 540.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.6
XLogP34.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass540.26242225
Monoisotopic Mass540.26242225
Topological Polar Surface Area112 Ų
Heavy Atom Count40
Formal Charge0
Complexity788
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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