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Prostaglandin Impurity 21

CAT: 1299-RM-P151481-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151481-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
178454-81-4
Synonyms
(3aR,4R,5R,6aS) -4- ((E) -4- (3-chlorophenoxy) -3-oxobut-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
Molecular Formula
C24H21ClO6
Molecular Weight
440.88
Target Alternative Name
Prostaglandin
Product Name Synonym
(3aR,4R,5R,6aS) -4- ((E) -4- (3-chlorophenoxy) -3-oxobut-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Chemical Information

(3aR,4R,5R,6aS)-4-((E)-4-(3-Chlorophenoxy)-3-oxobut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS Number178454-81-4
PubChem CID12041488
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Molecular FormulaC24H21ClO6
Molecular Weight440.9
XLogP4.5
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity700
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)Cl
InChI
InChI=1S/C24H21ClO6/c25-16-7-4-8-18(11-16)29-14-17(26)9-10-19-20-12-23(27)30-22(20)13-21(19)31-24(28)15-5-2-1-3-6-15/h1-11,19-22H,12-14H2/b10-9+/t19-,20-,21-,22+/m1/s1
InChIKey
ZSTXJEXBMSMIMB-XYSDSJPHSA-N
Chemical Structure
2D Structure
2D structure of (3aR,4R,5R,6aS)-4-((E)-4-(3-Chlorophenoxy)-3-oxobut-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS: 178454-81-4
CID: 12041488
Formula: C24H21ClO6
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass440.1026661
Monoisotopic Mass440.1026661
Topological Polar Surface Area78.9 Ų
Heavy Atom Count31
Formal Charge0
Complexity700
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
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