UNII-898723IQHQ

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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

UNII-898723IQHQ

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 Formula	C₁₃H₂₅FeO₁₅-
Molecular Weight	477.17 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	9
Exact Mass	477.054281 g/mol
Monoisotopic Mass	477.054281 g/mol
Topological Polar Surface Area	281 Å²
Heavy Atom Count	29
Formal Charge	-1
Complexity	448
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3