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Ezetimibe-D-glucuronide D4

CAT: 0926-ME09938-02Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-ME09938-02Size:2 mg
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CAS Number
1426174-41-5
Synonyms
Ezetimibe-d4 β-D-Glucuronide
MDL Number
MFCD11977997
Smiles
C (C[C@H] (O) C1=CC=C (F) C=C1) [C@@H]2[C@H] (N (C2=O) C3=C (C (=C (F) C (=C3[2H]) [2H]) [2H]) [2H]) C4=CC=C (O[C@@H]5O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]5O) C=C4
Molecular Formula
C30H25D4F2NO9
Molecular Weight
589.57 g/mol
Controlled
No

Chemical Information

Ezetimibe phenoxy glucuronide-D4
CAS Number1426174-41-5
PubChem CID49849666
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)azetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC30H29F2NO9
Molecular Weight589.6
XLogP2.4
Topological Polar Surface Area157
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Heavy Atom Count42
Formal Charge0
Complexity920
SMILES
[2H]C1=C(C(=C(C(=C1N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[2H])[2H])F)[2H]
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/i7D,8D,9D,10D
InChIKey
UOFYCFMTERCNEW-MKSNJYNSSA-N
Chemical Structure
2D Structure
2D structure of Ezetimibe phenoxy glucuronide-D4
CAS: 1426174-41-5
CID: 49849666
Formula: C30H29F2NO9
MW: 589.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight589.6
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count9
Exact Mass589.20614481
Monoisotopic Mass589.20614481
Topological Polar Surface Area157 Ų
Heavy Atom Count42
Formal Charge0
Complexity920
Isotope Atom Count4
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

CatalogName
sc-221604Ezetimibe β-D-Glucuronide
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293359-01Ezetimibe-D-glucuronide D4
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