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16-Phenoxy tetranor Prostaglandin E2

CAT: 0804-HY-137158-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-137158-01Size:1 mg
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Description
16-phenoxy tetranor PGE2 is the free acid form of sulprostone formed by the hydrolysis of the methylsulfonamide bond.1 16-phenoxy tetranor PGE2 is a minor metabolite of sulprostone found in human plasma after parenteral administration of the drug.
CAS Number
54382-74-0
Product Name Alternative
16-Phenoxy tetranor PGE2
UNSPSC
12352005
Hazard Statement
H225-H319-H336-H360
Target
Prostaglandin Receptor
Related Pathways
GPCR/G Protein
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
OC(CCC/C=C\C[C@@H](C(C1)=O)[C@H]([C@@H]1O)/C=C/[C@@H](O)COC2=CC=CC=C2)=O
Molecular Formula
C22H28O6
Molecular Weight
388.45
Precautions
P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P370+P378-P403+P233-P403+P235-P405-P501
References & Citations
[1]Kuhnz, et al. Identification of the major metabolites of the prostaglandin E2-analogue sulprostone in human plasma, and isolation from urine (in vivo) and liver perfusate (in vitro) of female guinea-pigs. Drug Metab. Dispos. 19 (5), 920-925 (1991) .
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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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