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Ezetimibe Impurity 104

CAT: 1299-RM-E262104-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262104-04Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2280081-72-1
Synonyms
(S) -3- ((2R,5S) -5- (4-fluorophenyl) -2- ((S) - (phenylamino) (4- ((trimethylsilyl) oxy) phenyl) methyl) -5- ((trimethylsilyl) oxy) pentanoyl) -4-phenyloxazolidin-2-one
Molecular Formula
C39H47FN2O5Si2
Molecular Weight
698.97
Target Alternative Name
Ezetimibe
Product Name Synonym
(S) -3- ((2R,5S) -5- (4-fluorophenyl) -2- ((S) - (phenylamino) (4- ((trimethylsilyl) oxy) phenyl) methyl) -5- ((trimethylsilyl) oxy) pentanoyl) -4-phenyloxazolidin-2-one

Chemical Information

Ezetimibe Impurity 104
CAS Number2280081-72-1
PubChem CID168440968
IUPAC Name(4S)-3-[(2R,5S)-2-[(S)-anilino-(4-trimethylsilyloxyphenyl)methyl]-5-(4-fluorophenyl)-5-trimethylsilyloxypentanoyl]-4-phenyl-1,3-oxazolidin-2-one
Molecular FormulaC39H47FN2O5Si2
Molecular Weight699.0
Topological Polar Surface Area77.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count49
Formal Charge0
Complexity1040
SMILES
C[Si](C)(C)OC1=CC=C(C=C1)[C@H]([C@@H](CC[C@@H](C2=CC=C(C=C2)F)O[Si](C)(C)C)C(=O)N3[C@H](COC3=O)C4=CC=CC=C4)NC5=CC=CC=C5
InChI
InChI=1S/C39H47FN2O5Si2/c1-48(2,3)46-33-23-19-30(20-24-33)37(41-32-15-11-8-12-16-32)34(25-26-36(47-49(4,5)6)29-17-21-31(40)22-18-29)38(43)42-35(27-45-39(42)44)28-13-9-7-10-14-28/h7-24,34-37,41H,25-27H2,1-6H3/t34-,35-,36+,37-/m1/s1
InChIKey
KKGHQLKJMOOYDM-GOFGAPPUSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe Impurity 104
CAS: 2280081-72-1
CID: 168440968
Formula: C39H47FN2O5Si2
MW: 699.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight699.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass698.30075383
Monoisotopic Mass698.30075383
Topological Polar Surface Area77.1 Ų
Heavy Atom Count49
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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