tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))

C36H54Fe2O36 — CID 173084170

About tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))

tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)) (PubChem CID 173084170) has the molecular formula C36H54Fe2O36 and a molecular weight of 1174.48 g/mol. Its IUPAC name is tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)).

Molecular Properties

• Compound Name: tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))
• PubChem CID: 173084170
• Molecular Formula: C36H54Fe2O36
• Molecular Weight: 1174.48 g/mol
• Exact Mass: 1174.11
• IUPAC Name: tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))
• SMILES: O=C([O-])CC(O)(CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-].O=C([O-])CC(O)(CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-].O=C([O-])CC(O)(CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-].[Fe+3].[Fe+3]
• InChI: InChI=1S/3C12H20O12.2Fe/c3*13-3-5(14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17;;/h3*5-6,9-10,13-15,19-20,23H,1-4H2,(H,16,17)(H,21,22);;/q;;;2*+3/p-6/t3*5-,6+,9-,10-,12?;;/m111../s1
• InChIKey: YTKCCSGGXADJDY-FGNZHHIQSA-H
• XLogP: -21.08
• TPSA: 683.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.48
LogP ≤ 5	-21.08
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))?

The IUPAC name of tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)) (CID 173084170) is tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)).

What is the SMILES notation for tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))?

The canonical SMILES for tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)) is O=C([O-])CC(O)(CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-].O=C([O-])CC(O)(CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-].O=C([O-])CC(O)(CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-].[Fe+3].[Fe+3].

What is the InChIKey of tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))?

The InChIKey is YTKCCSGGXADJDY-FGNZHHIQSA-H. The full InChI is InChI=1S/3C12H20O12.2Fe/c3*13-3-5(14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17;;/h3*5-6,9-10,13-15,19-20,23H,1-4H2,(H,16,17)(H,21,22);;/q;;;2*+3/p-6/t3*5-,6+,9-,10-,12?;;/m111../s1.

What are the key properties of tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))?

tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)) has a molecular weight of 1174.48 g/mol, XLogP of -21.08, 33 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+)) is sourced from PubChem (CID 173084170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).