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Ezetimibe Impurity 88

CAT: 1299-RM-E262088-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E262088-02Size:25 mg
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CAS Number
2363086-22-8
Synonyms
(5R,6S) -1- (4-fluorophenyl) -5- ((S) -3- (4-fluorophenyl) -3-hydroxypropyl) -3- ((S) -2-hydroxy-1-phenylethyl) -6- (4-hydroxyphenyl) dihydropyrimidine-2,4 (1H,3H) -dione
Molecular Formula
C33H30F2N2O5
Molecular Weight
572.6
Target Alternative Name
Ezetimibe
Product Name Synonym
(5R,6S) -1- (4-fluorophenyl) -5- ((S) -3- (4-fluorophenyl) -3-hydroxypropyl) -3- ((S) -2-hydroxy-1-phenylethyl) -6- (4-hydroxyphenyl) dihydropyrimidine-2,4 (1H,3H) -dione

Chemical Information

(5R,6S)-1-(4-Fluorophenyl)-5-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-3-((S)-2-hydroxy-1-phenylethyl)-6-(4-hydroxyphenyl)dihydropyrimidine-2,4(1H,3H)-dione
CAS Number2363086-22-8
PubChem CID125348869
IUPAC Name(5R,6S)-1-(4-fluorophenyl)-5-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(4-hydroxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-1,3-diazinane-2,4-dione
Molecular FormulaC33H30F2N2O5
Molecular Weight572.6
XLogP4.6
Topological Polar Surface Area101
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity880
SMILES
C1=CC=C(C=C1)[C@@H](CO)N2C(=O)[C@@H]([C@H](N(C2=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)O)CC[C@@H](C5=CC=C(C=C5)F)O
InChI
InChI=1S/C33H30F2N2O5/c34-24-10-6-22(7-11-24)30(40)19-18-28-31(23-8-16-27(39)17-9-23)36(26-14-12-25(35)13-15-26)33(42)37(32(28)41)29(20-38)21-4-2-1-3-5-21/h1-17,28-31,38-40H,18-20H2/t28-,29-,30+,31-/m1/s1
InChIKey
YSPZZYVYTULXQP-LTXXGDHTSA-N
Chemical Structure
2D Structure
2D structure of (5R,6S)-1-(4-Fluorophenyl)-5-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-3-((S)-2-hydroxy-1-phenylethyl)-6-(4-hydroxyphenyl)dihydropyrimidine-2,4(1H,3H)-dione
CAS: 2363086-22-8
CID: 125348869
Formula: C33H30F2N2O5
MW: 572.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight572.6
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass572.21227839
Monoisotopic Mass572.21227839
Topological Polar Surface Area101 Ų
Heavy Atom Count42
Formal Charge0
Complexity880
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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