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Prostaglandin Impurity 18

CAT: 1299-RM-P151478-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151478-01Size:10 mg
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CAS Number
208111-98-2
Synonyms
(3aR,4R,5R,6aS) -2-oxo-4- ((E) -3-oxo-4- (3- (trifluoromethyl) phenoxy) but-1-en-1-yl) hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
Molecular Formula
C25H21F3O6
Molecular Weight
474.43
Target Alternative Name
Prostaglandin
Product Name Synonym
(3aR,4R,5R,6aS) -2-oxo-4- ((E) -3-oxo-4- (3- (trifluoromethyl) phenoxy) but-1-en-1-yl) hexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Chemical Information

(3AR,4R,5R,6AS)-2-oxo-4-((E)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS Number208111-98-2
PubChem CID12115181
IUPAC Name[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Molecular FormulaC25H21F3O6
Molecular Weight474.4
XLogP4.7
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity788
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=CC=C3)/C=C/C(=O)COC4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C25H21F3O6/c26-25(27,28)16-7-4-8-18(11-16)32-14-17(29)9-10-19-20-12-23(30)33-22(20)13-21(19)34-24(31)15-5-2-1-3-6-15/h1-11,19-22H,12-14H2/b10-9+/t19-,20-,21-,22+/m1/s1
InChIKey
DUYJYOSVZGLADH-XYSDSJPHSA-N
Chemical Structure
2D Structure
2D structure of (3AR,4R,5R,6AS)-2-oxo-4-((E)-3-oxo-4-(3-(trifluoromethyl)phenoxy)but-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS: 208111-98-2
CID: 12115181
Formula: C25H21F3O6
MW: 474.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight474.4
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass474.12902287
Monoisotopic Mass474.12902287
Topological Polar Surface Area78.9 Ų
Heavy Atom Count34
Formal Charge0
Complexity788
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-P33079-01Prostaglandin Impurity 5
AR-P03166-01Prostaglandin impurity I
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AR-P33067-01Prostaglandin Impurity 3
AR-P33057-01Prostaglandin Impurity 1
AR-P03163-01Prostaglandin impurity D
AR-P03165-01Prostaglandin impurity H
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