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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Magnesium alpha-glucoheptonate

Molecular Formula

C₁₄H₂₆MgO₁₆

Molecular Weight

474.65 g/mol

InChI Key

MMSNUIOBUPTENW-XBQZYUPDSA-L

1 2D Structure

Magnesium A-Glucoheptonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

magnesium;(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

2.1.2 InChI

InChI=1S/2C7H14O8.Mg/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1

2.1.3 InChI Key

MMSNUIOBUPTENW-XBQZYUPDSA-L

2.1.4 Canonical SMILES

C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.C(C(C(C(C(C(C(=O)[O-])O)O)O)O)O)O.[Mg+2]

2.1.5 Isomeric SMILES

C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Mg+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Magnesium Alpha-glucoheptonate

2.3 Create Date

2015-12-01

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆MgO₁₆
Molecular Weight	474.65 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	14
Exact Mass	474.1071264 g/mol
Monoisotopic Mass	474.1071264 g/mol
Topological Polar Surface Area	323 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	465
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3