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Prostaglandin Impurity 30

CAT: 1299-RM-P151490-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151490-01Size:10 mg
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CAS Number
31753-00-1
Synonyms
(3aR,4R,5R,6aS) -2-oxo-4- ((E) -3-oxooct-1-en-1-yl) hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
Molecular Formula
C28H30O5
Molecular Weight
446.54
Target Alternative Name
Prostaglandin
Product Name Synonym
(3aR,4R,5R,6aS) -2-oxo-4- ((E) -3-oxooct-1-en-1-yl) hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate

Chemical Information

(3aR,4R,5R,6aS)-2-Oxo-4-((E)-3-oxooct-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
CAS Number31753-00-1
PubChem CID6577155
IUPAC Name[(3aR,4R,5R,6aS)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
Molecular FormulaC28H30O5
Molecular Weight446.5
XLogP5.7
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count33
Formal Charge0
Complexity714
SMILES
CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H30O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,23-26H,2-3,5,10,17-18H2,1H3/b16-15+/t23-,24-,25-,26+/m1/s1
InChIKey
KVAPQSSLLZXBHI-LMXHIZBGSA-N
Chemical Structure
2D Structure
2D structure of (3aR,4R,5R,6aS)-2-Oxo-4-((E)-3-oxooct-1-en-1-yl)hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
CAS: 31753-00-1
CID: 6577155
Formula: C28H30O5
MW: 446.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass446.20932405
Monoisotopic Mass446.20932405
Topological Polar Surface Area69.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity714
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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