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Prostaglandin E2 ethanolamide-d4

CAT: 0804-HY-121996SSize: 1 EachDry Ice: NoHazardous: No
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Description
Prostaglandin E2 Ethanolamide-d4 (PGE2 ethanolamide-d4) is the deuterium labeled Prostaglandin E2 Ethanolamide.
CAS Number
2389048-36-4
Product Name Alternative
PGE2 ethanolamide-d4
UNSPSC
12352211
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
C(=C/[C@H](CCCCC)O)\[C@@H]1[C@@H](C/C=C\CCCC(NC(C(O)([2H])[2H])([2H])[2H])=O)C(=O)C[C@H]1O
Molecular Formula
C22H33D4NO5
Molecular Weight
399.56
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

PGE2-EA-d4
CAS Number2389048-36-4
PubChem CID162640753
IUPAC Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(1,1,2,2-tetradeuterio-2-hydroxyethyl)hept-5-enamide
Molecular FormulaC22H37NO5
Molecular Weight399.6
XLogP1.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Heavy Atom Count28
Formal Charge0
Complexity517
SMILES
[2H]C([2H])(C([2H])([2H])O)NC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@H](CCCCC)O
InChI
InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21+/m0/s1/i14D2,15D2
InChIKey
GKKWUSPPIQURFM-GSBTUTNTSA-N
Chemical Structure
2D Structure
2D structure of PGE2-EA-d4
CAS: 2389048-36-4
CID: 162640753
Formula: C22H37NO5
MW: 399.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.6
XLogP31.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count14
Exact Mass399.29228026
Monoisotopic Mass399.29228026
Topological Polar Surface Area107 Ų
Heavy Atom Count28
Formal Charge0
Complexity517
Isotope Atom Count4
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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