16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid

C25H37NO6 — CID 54478932

About 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid

16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid (PubChem CID 54478932) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid
• PubChem CID: 54478932
• Molecular Formula: C25H37NO6
• Molecular Weight: 447.57 g/mol
• Exact Mass: 447.26
• IUPAC Name: 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid
• SMILES: O=C(O)CCCCCCCCCCCCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1
• InChI: InChI=1S/C25H37NO6/c27-20(28)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(29)32-26-24(30)22-18-15-16-19(17-18)23(22)25(26)31/h15-16,18-19,30-31H,1-14,17H2,(H,27,28)
• InChIKey: XNPVDGLQPDYSCI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 108.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid?

The IUPAC name of 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid (CID 54478932) is 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)On1c(O)c2c(c1O)C1C=CC2C1.

What is the InChIKey of 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid?

The InChIKey is XNPVDGLQPDYSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6/c27-20(28)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(29)32-26-24(30)22-18-15-16-19(17-18)23(22)25(26)31/h15-16,18-19,30-31H,1-14,17H2,(H,27,28).

What are the key properties of 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid?

16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid has a molecular weight of 447.57 g/mol, XLogP of 5.54, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy]-16-oxohexadecanoic acid is sourced from PubChem (CID 54478932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).