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Prostaglandin Impurity 27

CAT: 1299-RM-P151487-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P151487-01Size:10 mg
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CAS Number
40834-88-6
Synonyms
(3aR,4R,5R,6aS) -4- ((S, E) -3-hydroxyoct-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
Molecular Formula
C22H28O5
Molecular Weight
372.46
Target Alternative Name
Prostaglandin
Product Name Synonym
(3aR,4R,5R,6aS) -4- ((S, E) -3-hydroxyoct-1-en-1-yl) -2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate

Chemical Information

(3aR,4R,5R,6aS)-4-((S,E)-3-Hydroxyoct-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS Number40834-88-6
PubChem CID11025115
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
Molecular FormulaC22H28O5
Molecular Weight372.5
XLogP4.1
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count27
Formal Charge0
Complexity537
SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1CC(=O)O2)OC(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C22H28O5/c1-2-3-5-10-16(23)11-12-17-18-13-21(24)26-20(18)14-19(17)27-22(25)15-8-6-4-7-9-15/h4,6-9,11-12,16-20,23H,2-3,5,10,13-14H2,1H3/b12-11+/t16-,17+,18+,19+,20-/m0/s1
InChIKey
FKTNHWPVYLAIRZ-YKUHUVJDSA-N
Chemical Structure
2D Structure
2D structure of (3aR,4R,5R,6aS)-4-((S,E)-3-Hydroxyoct-1-en-1-yl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl benzoate
CAS: 40834-88-6
CID: 11025115
Formula: C22H28O5
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass372.19367399
Monoisotopic Mass372.19367399
Topological Polar Surface Area72.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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AR-P03168-01Prostaglandin Impurity A
AR-P33079-01Prostaglandin Impurity 5
AR-P03166-01Prostaglandin impurity I
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AR-P33078-01Prostaglandin Impurity 4
AR-P33067-01Prostaglandin Impurity 3
AR-P33057-01Prostaglandin Impurity 1
AR-P03163-01Prostaglandin impurity D
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