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Ezetimibe b-D-glucuronide

CAT: 0926-ME07193-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-ME07193-02Size:2 mg
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CAS Number
190448-57-8
Synonyms
Ezetimibe phenoxy Glucuronide
MDL Number
MFCD08063721
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[C@H]5[C@@H] ([C@H] ([C@@H] ([C@H] (O5) C (=O) O) O) O) O
Molecular Formula
C30H29F2NO9
Molecular Weight
585.55 g/mol
Controlled
No

Chemical Information

Ezetimibe glucuronide

Ezetimibe phenoxy glucuronide is a glycoside.

CAS Number190448-57-8
PubChem CID9894653
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
Molecular FormulaC30H29F2NO9
Molecular Weight585.5
XLogP2.4
Topological Polar Surface Area157
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity920
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[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
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
InChIKey
UOFYCFMTERCNEW-ADEYADIWSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe glucuronide
CAS: 190448-57-8
CID: 9894653
Formula: C30H29F2NO9
MW: 585.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight585.5
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass585.18103783
Monoisotopic Mass585.18103783
Topological Polar Surface Area157 Ų
Heavy Atom Count42
Formal Charge0
Complexity920
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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E9084-02Ezetimibe b-D-Glucuronide (Ezetimibe Phenoxy Glucuronide)
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