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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Ferrous glucoheptonate, 13809h6dvg, 25126-38-9, Unii-13809h6dvg, Iron(ii) glucoheptonate, Schembl9805820

Molecular Formula

C₁₄H₂₆FeO₁₆

Molecular Weight

506.19 g/mol

InChI Key

HSPKORNFDDMCAR-XBQZYUPDSA-L

FDA UNII

13809H6DVG

1 2D Structure

Iron(II) Glucoheptonate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/2C7H14O8.Fe/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

HSPKORNFDDMCAR-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.[Fe+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.[Fe+2]

2.2 Other Identifiers

2.2.1 UNII

13809H6DVG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Ferrous Glucoheptonate

2. 13809h6dvg

3. 25126-38-9

4. Unii-13809h6dvg

5. Iron(ii) Glucoheptonate

6. Schembl9805820

7. Dtxsid0051362

8. Ferrous Gluceptate [mart.]

9. Ferrous Gluceptate [who-dd]

10. Ferrous Glucoheptonate [inci]

11. Q27251487

2.4 Create Date

2013-07-08

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₆FeO₁₆
Molecular Weight	506.19 g/mol
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	10
Exact Mass	506.057020 g/mol
Monoisotopic Mass	506.057020 g/mol
Topological Polar Surface Area	323 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	202
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