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Allyl-ATV-cycloFP

CAT: 0024-sc-397244Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-397244Size:1 mg
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CAS Number
1316643-57-8

Chemical Information

Allyl Ester of Atorvastatin Cyclic (Fluorophenyl) Impurity
CAS Number1316643-57-8
PubChem CID71313524
IUPAC Nameprop-2-enyl 4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,10-dioxa-6-azatricyclo[4.4.0.02,4]decan-9-yl]-3-hydroxybutanoate
Molecular FormulaC36H39FN2O7
Molecular Weight630.7
XLogP4.8
Topological Polar Surface Area121
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1120
SMILES
CC(C)C1(C2(C(O2)(C3(N1CCC(O3)CC(CC(=O)OCC=C)O)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6)O
InChI
InChI=1S/C36H39FN2O7/c1-4-21-44-31(41)23-29(40)22-30-19-20-39-35(43,24(2)3)34(32(42)38-28-13-9-6-10-14-28)33(46-34,25-11-7-5-8-12-25)36(39,45-30)26-15-17-27(37)18-16-26/h4-18,24,29-30,40,43H,1,19-23H2,2-3H3,(H,38,42)
InChIKey
YVZRKOVVTBBKSK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Allyl Ester of Atorvastatin Cyclic (Fluorophenyl) Impurity
CAS: 1316643-57-8
CID: 71313524
Formula: C36H39FN2O7
MW: 630.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight630.7
XLogP34.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass630.27412975
Monoisotopic Mass630.27412975
Topological Polar Surface Area121 Ų
Heavy Atom Count46
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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