diiron(3+) ion tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)

• ChemBase ID: 171751
• Molecular Formular: C18H24Fe2O24
• Molecular Mass: 736.05876
• Monoisotopic Mass: 735.93562665
• SMILES: [Fe+3].[Fe+3].C(=O)([C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)[O-].C(=O)([C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)[O-].C(=O)([C@@H]([C@H]([C@@H]([C@@H](C(=O)[O-])O)O)O)O)[O-]
• Canonical SMILES: O[C@H]([C@H](C(=O)[O-])O)[C@@H]([C@@H](C(=O)[O-])O)O.O[C@H]([C@H](C(=O)[O-])O)[C@@H]([C@@H](C(=O)[O-])O)O.O[C@H]([C@H](C(=O)[O-])O)[C@@H]([C@@H](C(=O)[O-])O)O.[Fe+3].[Fe+3]
• InChI: InChI=1S/3C6H10O8.2Fe/c3*7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h3*1-4,7-10H,(H,11,12)(H,13,14);;/q;;;2*+3/p-6/t3*1-,2-,3-,4+;;/m000../s1
• InChIKey: ADQSUDSYBZBMFT-GFPJEPEZSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: diiron(3+) ion tris((2R,3S,4S,5S)-2,3,4,5-tetrahydroxyhexanedioate)
• IUPAC Traditional name: diiron(3+) ion tris(D-glucarate)
• Synonyms: Colliron IV; Feojectin; Ferric Hydroxide Sucrose Complex; Ferrivenin; Ferrum Hausmann; Ferrum Vitis; Ferum Hausmann; Fesin; Hippiron; Iron Oxide Saccharated; Iron Sucrose; Iron Sucrose Complex; Iron Sugar; Iron(III) Hydroxide Sucrose Complex; Iviron; Neoferrum; Proferrin; Saccharated Ferric Oxide; Saccharated Iron; Saccharated Iron Oxide; Sucrofer; Venofer; Venoferrum; XI 921; Iron Saccharate

Database IDs

• CAS Number: 8047-67-4
• PubChem SID: 164227661
• PubChem CID: 11377634

CALCULATED PROPERTIES

• Acid pKa: 2.8286042
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -7.6667438
• LogD (pH = 7.4): -9.969251
• Log P: -3.0894697
• Molar Refractivity: 59.8126 cm^3
• Polarizability: 15.649968 Å^3
• Polar Surface Area: 161.18 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - I775450

Iron Saccharate has been used to treat iron deficiency and iron deficiency anemia associated with different chronic diseases.

REFERENCES

• Stein, J., et al.: Curr. Med. Res. Opinion, 28, 241 (2012)