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Prostaglandin Impurity 26

CAT: 1299-RM-P151486-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151486-01Size:10 mg
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CAS Number
54324-79-7
Synonyms
(3aR,4R,5R,6aS) -4- ((E) -4- (3-chlorophenoxy) -3-oxobut-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
Molecular Formula
C30H25ClO6
Molecular Weight
516.97
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 [1,1'-biphenyl]-4-carboxylate

Chemical Information

[(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] 4-phenylbenzoate
CAS Number54324-79-7
PubChem CID1822734
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] 4-phenylbenzoate
Molecular FormulaC30H25ClO6
Molecular Weight517.0
XLogP6.1
Topological Polar Surface Area78.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity843
SMILES
C1[C@H]2[C@H](CC(=O)O2)[C@H]([C@@H]1OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)/C=C/C(=O)COC5=CC(=CC=C5)Cl
InChI
InChI=1S/C30H25ClO6/c31-22-7-4-8-24(15-22)35-18-23(32)13-14-25-26-16-29(33)36-28(26)17-27(25)37-30(34)21-11-9-20(10-12-21)19-5-2-1-3-6-19/h1-15,25-28H,16-18H2/b14-13+/t25-,26-,27-,28+/m1/s1
InChIKey
SWGBCBVFGPXRNN-SHQPEEILSA-N
Chemical Structure
2D Structure
2D structure of [(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] 4-phenylbenzoate
CAS: 54324-79-7
CID: 1822734
Formula: C30H25ClO6
MW: 517.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight517.0
XLogP36.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass516.1339662
Monoisotopic Mass516.1339662
Topological Polar Surface Area78.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity843
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
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