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Ifenprodil glucuronide

CAT: 0013-GTR19205599-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205599-01Size:25 mg
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Description
Ifenprodil glucuronide is a vasodilatory metabolite of Ifenprodil that lacks its parent compound's effects on platelet aggregation and arterial contraction. This makes it a useful research tool for studying the distinct mechanisms of vasodilation and for in vitro experiments targeting vascular function without interfering platelet pathways.
CAS Number
66516-92-5
Field of Research
Pharmacology & Drug Discovery
Smiles
O ([C@@H]1O[C@H] (C (O) =O) [C@@H] (O) [C@H] (O) [C@H]1O) C2=CC=C (C (C (C) N3CCC (CC4=CC=CC=C4) CC3) O) C=C2
Molecular Formula
C27H35NO8
Molecular Weight
501.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ifenprodil glucuronide

metabolite of ifenprodil in rabbit blood

CAS Number66516-92-5
PubChem CID6455334
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC27H35NO8
Molecular Weight501.6
XLogP0.1
Topological Polar Surface Area140
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count36
Formal Charge0
Complexity687
SMILES
CC(C(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O)N3CCC(CC3)CC4=CC=CC=C4
InChI
InChI=1S/C27H35NO8/c1-16(28-13-11-18(12-14-28)15-17-5-3-2-4-6-17)21(29)19-7-9-20(10-8-19)35-27-24(32)22(30)23(31)25(36-27)26(33)34/h2-10,16,18,21-25,27,29-32H,11-15H2,1H3,(H,33,34)/t16?,21?,22-,23-,24+,25-,27+/m0/s1
InChIKey
GXHMRNLUBONADM-FGOGJYSLSA-N
Chemical Structure
2D Structure
2D structure of Ifenprodil glucuronide
CAS: 66516-92-5
CID: 6455334
Formula: C27H35NO8
MW: 501.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.6
XLogP30.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass501.23626707
Monoisotopic Mass501.23626707
Topological Polar Surface Area140 Ų
Heavy Atom Count36
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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