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Ezetimibe-13C6

CAT: 1596-AR-E10986-05Size: 150Dry Ice: NoHazardous: No
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CAT#:1596-AR-E10986-05Size:150
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CAS Number
438624-68-1
Molecular Formula
13C6 C18H21F2NO3
Molecular Weight
415.39
API Name
Ezetimibe

Chemical Information

Ezetimibe-13C6
CAS Number438624-68-1
PubChem CID11101767
IUPAC Name(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
Molecular FormulaC24H21F2NO3
Molecular Weight415.4
XLogP4
Topological Polar Surface Area60.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity567
SMILES
C1=CC(=CC=C1[C@H](CC[C@@H]2[C@H](N(C2=O)C3=CC=C(C=C3)F)[13C]4=[13CH][13CH]=[13C]([13CH]=[13CH]4)O)O)F
InChI
InChI=1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i3+1,4+1,11+1,12+1,16+1,20+1
InChIKey
OLNTVTPDXPETLC-OGKRFXRMSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe-13C6
CAS: 438624-68-1
CID: 11101767
Formula: C24H21F2NO3
MW: 415.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass415.16907887
Monoisotopic Mass415.16907887
Topological Polar Surface Area60.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity567
Isotope Atom Count6
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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