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Beraprost Impurity 55

CAT: 1299-RM-B131855-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B131855-02Size:25 mg
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CAS Number
943439-89-2
Synonyms
Methyl 4- ((1R,2R,3aS,8bS) -2-acetoxy-1- ((3S, E) -3-hydroxy-4-methyloct-1-en-6-yn-1-yl) -2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl) butanoate
Molecular Formula
C27H34O6
Molecular Weight
454.56
Target Alternative Name
Beraprost
Product Name Synonym
Methyl 4- ((1R,2R,3aS,8bS) -2-acetoxy-1- ((3S, E) -3-hydroxy-4-methyloct-1-en-6-yn-1-yl) -2,3,3a,8b-tetrahydro-1H-cyclopenta[b]benzofuran-5-yl) butanoate

Chemical Information

Beraprost Impurity 54
CAS Number943439-89-2
PubChem CID139513916
IUPAC Namemethyl 4-[(1R,2R,3aS,8bS)-2-acetyloxy-1-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-5-yl]butanoate
Molecular FormulaC27H34O6
Molecular Weight454.6
XLogP4.1
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity776
SMILES
CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C3=CC=CC(=C3O2)CCCC(=O)OC)OC(=O)C)O
InChI
InChI=1S/C27H34O6/c1-5-6-9-17(2)22(29)15-14-20-23(32-18(3)28)16-24-26(20)21-12-7-10-19(27(21)33-24)11-8-13-25(30)31-4/h7,10,12,14-15,17,20,22-24,26,29H,8-9,11,13,16H2,1-4H3/b15-14+/t17?,20-,22+,23+,24-,26-/m0/s1
InChIKey
VKSWZSQOGUDGFJ-XAXBZHMQSA-N
Chemical Structure
2D Structure
2D structure of Beraprost Impurity 54
CAS: 943439-89-2
CID: 139513916
Formula: C27H34O6
MW: 454.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass454.23553880
Monoisotopic Mass454.23553880
Topological Polar Surface Area82.1 Ų
Heavy Atom Count33
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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