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Technical details about UNII-898723IQHQ, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: 57680-55-4, Gleptoferronum, Gleptosil, Heptomer, Gleptoferronum [inn-latin], Unii-898723iqhq
Molecular Formula
C13H25FeO15-
Molecular Weight
477.17  g/mol
InChI Key
NFJRQODDTXZEBV-MXIFXDQUSA-M

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 InChI
InChI=1S/C13H24O13.Fe.H2O2/c14-1-4-6(17)8(19)11(22)13(26-4)25-2-3(15)5(16)7(18)9(20)10(21)12(23)24;;1-2/h3-11,13-22H,1-2H2,(H,23,24);;1-2H/p-1/t3?,4-,5?,6-,7?,8+,9?,10?,11-,13+;;/m1../s1
2.1.2 InChI Key
NFJRQODDTXZEBV-MXIFXDQUSA-M
2.1.3 Canonical SMILES
C(C1C(C(C(C(O1)OCC(C(C(C(C(C(=O)O)O)O)O)O)O)O)O)O)O.O[O-].[Fe]
2.1.4 Isomeric SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(C(C(C(C(C(=O)O)O)O)O)O)O)O)O)O)O.O[O-].[Fe]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 57680-55-4

2. Gleptoferronum

3. Gleptosil

4. Heptomer

5. Gleptoferronum [inn-latin]

6. Unii-898723iqhq

7. Gleptoferron [usan:inn:ban]

8. 898723iqhq

2.3 Create Date
2005-08-09
3 Chemical and Physical Properties
Molecular Weight 477.17 g/mol
Molecular Formula C13H25FeO15-
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count15
Rotatable Bond Count9
Exact Mass477.054281 g/mol
Monoisotopic Mass477.054281 g/mol
Topological Polar Surface Area281 Ų
Heavy Atom Count29
Formal Charge-1
Complexity448
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count5
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
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