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Home Other Building Blocks β-D-Glucopyranosiduronic acid, 4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-azetidinyl]phenyl

β-D-Glucopyranosiduronic acid, 4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-azetidinyl]phenyl

CAS No.:
190448-57-8
Catalog Number:
AG002EKX
Molecular Formula:
C30H29F2NO9
Molecular Weight:
585.5494
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Product Description
Catalog Number:
AG002EKX
Chemical Name:
β-D-Glucopyranosiduronic acid, 4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-2-azetidinyl]phenyl
CAS Number:
190448-57-8
Molecular Formula:
C30H29F2NO9
Molecular Weight:
585.5494
MDL Number:
MFCD08063721
IUPAC Name:
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI:
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1
InChI Key:
UOFYCFMTERCNEW-ADEYADIWSA-N
SMILES:
OC(=O)[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2[C@@H](CC[C@@H](c3ccc(cc3)F)O)C(=O)N2c2ccc(cc2)F)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
921  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
8  
Defined Bond Stereocenter Count:
0
Exact Mass:
585.181g/mol
Formal Charge:
0
Heavy Atom Count:
42  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
585.557g/mol
Monoisotopic Mass:
585.181g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4  
Literature
Title Journal
Molecular mechanism of altered ezetimibe disposition in nonalcoholic steatohepatitis. Drug metabolism and disposition: the biological fate of chemicals 20120301
Substituted oxazolidinones as novel NPC1L1 ligands for the inhibition of cholesterol absorption. Bioorganic & medicinal chemistry letters 20080115
Disposition of the selective cholesterol absorption inhibitor ezetimibe in healthy male subjects. Drug metabolism and disposition: the biological fate of chemicals 20020401
Synthesis of fluorescent biochemical tools related to the 2-azetidinone class of cholesterol absorption inhibitors. Bioorganic & medicinal chemistry letters 20020211
Properties