tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)

C24H42FeN3O24 — CID 22813177

About tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)

tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+) (PubChem CID 22813177) has the molecular formula C24H42FeN3O24 and a molecular weight of 812.44 g/mol. Its IUPAC name is tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+).

Molecular Properties

• Compound Name: tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)
• PubChem CID: 22813177
• Molecular Formula: C24H42FeN3O24
• Molecular Weight: 812.44 g/mol
• Exact Mass: 812.15
• IUPAC Name: tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)
• SMILES: NCC(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.NCC(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.NCC(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3]
• InChI: InChI=1S/3C8H15NO8.Fe/c3*9-1-4(12)17-7(8(15)16)6(14)5(13)3(11)2-10;/h3*3,5-7,10-11,13-14H,1-2,9H2,(H,15,16);/q;;;+3/p-3/t3*3-,5-,6+,7-;/m111./s1
• InChIKey: XDLWDZACFZRKQW-UCOSEETCSA-K
• XLogP: -15.96
• TPSA: 520.11 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.44
LogP ≤ 5	-15.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)?

The IUPAC name of tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+) (CID 22813177) is tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+).

What is the SMILES notation for tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)?

The canonical SMILES for tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+) is NCC(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.NCC(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.NCC(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)CO.[Fe+3].

What is the InChIKey of tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)?

The InChIKey is XDLWDZACFZRKQW-UCOSEETCSA-K. The full InChI is InChI=1S/3C8H15NO8.Fe/c3*9-1-4(12)17-7(8(15)16)6(14)5(13)3(11)2-10;/h3*3,5-7,10-11,13-14H,1-2,9H2,(H,15,16);/q;;;+3/p-3/t3*3-,5-,6+,7-;/m111./s1.

What are the key properties of tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)?

tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+) has a molecular weight of 812.44 g/mol, XLogP of -15.96, 21 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+) is sourced from PubChem (CID 22813177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).