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(3’S)-ent-Ezetimibe

CAT: 0572-TRC-E975090-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E975090-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1593543-00-0
Synonyms
2-Azetidinone, 1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-, (3S,4R)-; (3S,4R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-4-(4-hydroxyphenyl)azetidin-2-one; (3S,4R)-1-(4-Fluorophenyl)-3-[(S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one; S,S,R-Ezetimibe (USP)
Hazard Statement
Causes damage to organs through prolonged or repeated exposure; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
O[C@@H](CC[C@H]1[C@@H](N(C1=O)c2ccc(F)cc2)c3ccc(O)cc3)c4ccc(F)cc4
Molecular Formula
C24 H21 F2 N O3
Molecular Weight
409.43
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-/m0/s1
Additionnal Information
IUPAC name: (3S,4R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

(3S,4R)-1-(4-Fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-2-azetidinone
CAS Number1593543-00-0
PubChem CID51456072
IUPAC Name(3S,4R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
Molecular FormulaC24H21F2NO3
Molecular Weight409.4
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]2[C@@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O
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-/m0/s1
InChIKey
OLNTVTPDXPETLC-VABKMULXSA-N
Chemical Structure
2D Structure
2D structure of (3S,4R)-1-(4-Fluorophenyl)-3-((3S)-3-(4-fluorophenyl)-3-hydroxypropyl)-4-(4-hydroxyphenyl)-2-azetidinone
CAS: 1593543-00-0
CID: 51456072
Formula: C24H21F2NO3
MW: 409.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight409.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass409.14894986
Monoisotopic Mass409.14894986
Topological Polar Surface Area60.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity567
Isotope Atom Count0
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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