18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid

C35H66N2O10 — CID 123229463

About 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid

18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 123229463) has the molecular formula C35H66N2O10 and a molecular weight of 674.92 g/mol. Its IUPAC name is 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 123229463
• Molecular Formula: C35H66N2O10
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.47
• IUPAC Name: 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)CCOCCOCCOCCOCCNC(=O)CCC(CO)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C35H66N2O10/c1-31(39)20-22-44-24-26-46-28-29-47-27-25-45-23-21-36-33(40)19-18-32(30-38)37-34(41)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-35(42)43/h32,38H,2-30H2,1H3,(H,36,40)(H,37,41)(H,42,43)
• InChIKey: WLRRUACWOKESLH-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 169.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid (CID 123229463) is 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid is CC(=O)CCOCCOCCOCCOCCNC(=O)CCC(CO)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.

What is the InChIKey of 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is WLRRUACWOKESLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O10/c1-31(39)20-22-44-24-26-46-28-29-47-27-25-45-23-21-36-33(40)19-18-32(30-38)37-34(41)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-35(42)43/h32,38H,2-30H2,1H3,(H,36,40)(H,37,41)(H,42,43).

What are the key properties of 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 674.92 g/mol, XLogP of 4.73, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-hydroxy-5-oxo-5-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 123229463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).