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Prostaglandin Impurity 13

CAT: 1299-RM-P151473-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151473-01Size:10 mg
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CAS Number
41639-72-9
Synonyms
(3aR,4R,5R,6aS) -2-oxo-4- ((E) -3-oxo-5-phenylpent-1-en-1-yl) hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
Molecular Formula
C31H28O5
Molecular Weight
480.56
Target Alternative Name
Prostaglandin
Product Name Synonym
(3aR,4R,5R,6aS) -2-oxo-4- ((E) -3-oxo-5-phenylpent-1-en-1-yl) hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

Chemical Information

(1S,5R,6R,7R)-6-(3-oxo-5-phenyl-1E-pentenyl)-7-((4-phenylbenzoyl)oxy)-2-oxabicyclo(3.3.0)octan-3-one
CAS Number41639-72-9
PubChem CID10005375
IUPAC Name[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxo-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
Molecular FormulaC31H28O5
Molecular Weight480.5
XLogP5.6
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity798
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)CCC5=CC=CC=C5
InChI
InChI=1S/C31H28O5/c32-25(16-11-21-7-3-1-4-8-21)17-18-26-27-19-30(33)35-29(27)20-28(26)36-31(34)24-14-12-23(13-15-24)22-9-5-2-6-10-22/h1-10,12-15,17-18,26-29H,11,16,19-20H2/b18-17+/t26-,27-,28-,29+/m1/s1
InChIKey
IKVNJBXCGFXOJM-FRYMLLMQSA-N
Chemical Structure
2D Structure
2D structure of (1S,5R,6R,7R)-6-(3-oxo-5-phenyl-1E-pentenyl)-7-((4-phenylbenzoyl)oxy)-2-oxabicyclo(3.3.0)octan-3-one
CAS: 41639-72-9
CID: 10005375
Formula: C31H28O5
MW: 480.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight480.5
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass480.19367399
Monoisotopic Mass480.19367399
Topological Polar Surface Area69.7 Ų
Heavy Atom Count36
Formal Charge0
Complexity798
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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Alternative Products

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AR-P03168-01Prostaglandin Impurity A
AR-P33079-01Prostaglandin Impurity 5
AR-P33078-01Prostaglandin Impurity 4
AR-P33067-01Prostaglandin Impurity 3
AR-P33057-01Prostaglandin Impurity 1
AR-P03163-01Prostaglandin impurity D
AR-P03165-01Prostaglandin impurity H
AR-P03166-01Prostaglandin impurity I
AR-P03164-01Prostaglandin impurity F
AR-P33066-01Prostaglandin Impurity 2

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