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16-phenoxy tetranor Prostaglandin E2

CAT: 0013-GTR19232745-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232745-01Size:1 mg
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Description
16-Phenoxy tetranor PGE2 is the free acid metabolite generated from sulprostone via methylsulfonamide hydrolysis. It is detected as a minor plasma metabolite in humans after parenteral sulprostone administration. This compound is used in research to study prostaglandin metabolism and receptor interactions in vitro.
CAS Number
54382-74-0
Field of Research
Immunology & Inflammation, Pharmacology & Drug Discovery
Smiles
O[C@@H] (COc1ccccc1) \C=C\[C@H]1[C@H] (O) CC (=O) C1C\C=C/CCCC (O) =O
Molecular Formula
C22H28O6
Molecular Weight
388.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

16-phenoxy tetranor Prostaglandin E2

16-phenoxy tetranor Prostaglandin E2 is a prostanoid.

CAS Number54382-74-0
PubChem CID13174090
IUPAC Name(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
Molecular FormulaC22H28O6
Molecular Weight388.5
XLogP2.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count28
Formal Charge0
Complexity549
SMILES
C1[C@H]([C@@H]([C@H](C1=O)C/C=C\CCCC(=O)O)/C=C/[C@H](COC2=CC=CC=C2)O)O
InChI
InChI=1S/C22H28O6/c23-16(15-28-17-8-4-3-5-9-17)12-13-19-18(20(24)14-21(19)25)10-6-1-2-7-11-22(26)27/h1,3-6,8-9,12-13,16,18-19,21,23,25H,2,7,10-11,14-15H2,(H,26,27)/b6-1-,13-12+/t16-,18-,19-,21-/m1/s1
InChIKey
LYXKJZCRLQWIIN-OMIHVFMZSA-N
Chemical Structure
2D Structure
2D structure of 16-phenoxy tetranor Prostaglandin E2
CAS: 54382-74-0
CID: 13174090
Formula: C22H28O6
MW: 388.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.5
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass388.18858861
Monoisotopic Mass388.18858861
Topological Polar Surface Area104 Ų
Heavy Atom Count28
Formal Charge0
Complexity549
Isotope Atom Count0
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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