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PF-543 Citrate 100mg

CAT: 0628-A15210-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15210-100Size:100 mg
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CAS Number
1415562-83-2

Chemical Information

PF-543 (Citrate)
CAS Number1415562-83-2
PubChem CID71576669
IUPAC Name[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC33H39NO11S
Molecular Weight657.7
Topological Polar Surface Area207
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count46
Formal Charge0
Complexity906
SMILES
CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C27H31NO4S.C6H8O7/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29;7-3(8)1-6(13,5(11)12)2-4(9)10/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t25-;/m1./s1
InChIKey
PWXXWUWKNPXSGW-VQIWEWKSSA-N
Chemical Structure
2D Structure
2D structure of PF-543 (Citrate)
CAS: 1415562-83-2
CID: 71576669
Formula: C33H39NO11S
MW: 657.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight657.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass657.22438223
Monoisotopic Mass657.22438223
Topological Polar Surface Area207 Ų
Heavy Atom Count46
Formal Charge0
Complexity906
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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A13039-100PF-543 100mg
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