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Chemistry

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Also known as: Quinidine galacturonate, 7681-28-9, (s)-[(2r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2s,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid, Galacturonic acid, compound with (9s)-6'-methoxycinchonan-9-ol, Einecs 231-663-6, Quinidine polygalacturonate

Molecular Formula

C₂₆H₃₄N₂O₉

Molecular Weight

518.6 g/mol

InChI Key

KUTGSSTVCUKONV-JWVVETNKSA-N

1 2D Structure

Quinidine Polygalacturonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(S)-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

2.1.2 InChI

InChI=1S/C20H24N2O2.C6H10O7/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-5,8-11H,(H,12,13)/t13-,14?,19+,20-;2-,3+,4+,5-/m00/s1

2.1.3 InChI Key

KUTGSSTVCUKONV-JWVVETNKSA-N

2.1.4 Canonical SMILES

COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.C(=O)C(C(C(C(C(=O)O)O)O)O)O

2.1.5 Isomeric SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3CC4CCN3C[C@@H]4C=C)O.C(=O)[C@@H]([C@H]([C@H]([C@@H](C(=O)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Quinidine Polygalacturonate

2.2.2 Depositor-Supplied Synonyms

1. Quinidine Galacturonate

2. 7681-28-9

3. (s)-[(2r,5r)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2s,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexanoic Acid

4. Galacturonic Acid, Compound With (9s)-6'-methoxycinchonan-9-ol

5. Einecs 231-663-6

6. Quinidine Polygalacturonate

7. Cardioquin (tn)

8. 27555-34-6

9. D00643

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₃₄N₂O₉
Molecular Weight	518.6 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	9
Exact Mass	518.22643067 g/mol
Monoisotopic Mass	518.22643067 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	648
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2