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Difluoro Atorvastatin

CAT: 0024-sc-394113Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-394113Size:5 mg
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CAS Number
693794-20-6

Chemical Information

Fluoroatorvastatin
CAS Number693794-20-6
PubChem CID10076865
IUPAC Name(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Molecular FormulaC33H34F2N2O5
Molecular Weight576.6
XLogP5.1
Topological Polar Surface Area112
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count42
Formal Charge0
Complexity855
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C33H34F2N2O5/c1-20(2)31-30(33(42)36-25-6-4-3-5-7-25)29(21-8-12-23(34)13-9-21)32(22-10-14-24(35)15-11-22)37(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41)/t26-,27-/m1/s1
InChIKey
UNKLVVGSJZVOBR-KAYWLYCHSA-N
Chemical Structure
2D Structure
2D structure of Fluoroatorvastatin
CAS: 693794-20-6
CID: 10076865
Formula: C33H34F2N2O5
MW: 576.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.6
XLogP35.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass576.24357851
Monoisotopic Mass576.24357851
Topological Polar Surface Area112 Ų
Heavy Atom Count42
Formal Charge0
Complexity855
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
T15127-01Difluoro atorvastatin
TRC-D445645-10MGDifluoro Atorvastatin Calcium Salt
AR-A02852-01Difluoro Atorvastatin Acetonide tert-Butyl Ester
FA156586-01Atorvastatin

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