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Posenacaftor sodium

CAT: 0926-VID06406-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-VID06406-01Size:1 mg
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CAS Number
2095064-06-3
Smiles
C1=CC (=CC=C1COC2=CC=C (C=C2) C3=NN=C (O3) N) F
Molecular Formula
C27H26NNaO5
Molecular Weight
467.5 g/mol
Controlled
No

Chemical Information

Posenacaftor sodium
CAS Number2095064-06-3
PubChem CID135350953
IUPAC Namesodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[(1R)-1-(oxan-4-yl)ethoxy]quinoline-4-carboxylate
Molecular FormulaC27H26NNaO5
Molecular Weight467.5
Topological Polar Surface Area84.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity688
SMILES
CC1=C2C(=C(C=C1)O[C@H](C)C3CCOCC3)C(=CC(=N2)C4=C(C5=CC=CC=C5O4)C)C(=O)[O-].[Na+]
InChI
InChI=1S/C27H27NO5.Na/c1-15-8-9-23(32-17(3)18-10-12-31-13-11-18)24-20(27(29)30)14-21(28-25(15)24)26-16(2)19-6-4-5-7-22(19)33-26;/h4-9,14,17-18H,10-13H2,1-3H3,(H,29,30);/q;+1/p-1/t17-;/m1./s1
InChIKey
FIMNRWQYZVDFTK-UNTBIKODSA-M
Chemical Structure
2D Structure
2D structure of Posenacaftor sodium
CAS: 2095064-06-3
CID: 135350953
Formula: C27H26NNaO5
MW: 467.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight467.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass467.17086721
Monoisotopic Mass467.17086721
Topological Polar Surface Area84.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity688
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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