[1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate

C17H31NO15 — CID 141300449

About [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate

[1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 141300449) has the molecular formula C17H31NO15 and a molecular weight of 489.43 g/mol. Its IUPAC name is [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

• Compound Name: [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate
• PubChem CID: 141300449
• Molecular Formula: C17H31NO15
• Molecular Weight: 489.43 g/mol
• Exact Mass: 489.17
• IUPAC Name: [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate
• SMILES: CCCC(OC(=O)C(O)C(O)C(O)C(O)CO)(OC(=O)C(O)C(O)C(O)C(O)CO)C(N)=O
• InChI: InChI=1S/C17H31NO15/c1-2-3-17(16(18)31,32-14(29)12(27)10(25)8(23)6(21)4-19)33-15(30)13(28)11(26)9(24)7(22)5-20/h6-13,19-28H,2-5H2,1H3,(H2,18,31)
• InChIKey: WDQLFWUJGSNNKS-UHFFFAOYSA-N
• XLogP: -7.07
• TPSA: 297.99 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	489.43
LogP ≤ 5	-7.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate?

The IUPAC name of [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate (CID 141300449) is [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate.

What is the SMILES notation for [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate?

The canonical SMILES for [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate is CCCC(OC(=O)C(O)C(O)C(O)C(O)CO)(OC(=O)C(O)C(O)C(O)C(O)CO)C(N)=O.

What is the InChIKey of [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate?

The InChIKey is WDQLFWUJGSNNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO15/c1-2-3-17(16(18)31,32-14(29)12(27)10(25)8(23)6(21)4-19)33-15(30)13(28)11(26)9(24)7(22)5-20/h6-13,19-28H,2-5H2,1H3,(H2,18,31).

What are the key properties of [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate?

[1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 489.43 g/mol, XLogP of -7.07, 15 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-1-oxo-2-(2,3,4,5,6-pentahydroxyhexanoyloxy)pentan-2-yl] 2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 141300449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).