heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

C56H105N3O9 — CID 177305366

About heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate

heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (PubChem CID 177305366) has the molecular formula C56H105N3O9 and a molecular weight of 964.47 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
• PubChem CID: 177305366
• Molecular Formula: C56H105N3O9
• Molecular Weight: 964.47 g/mol
• Exact Mass: 963.79
• IUPAC Name: heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
• SMILES: CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)COCCOCCOCCNC(=O)c1cc[nH]c1
• InChI: InChI=1S/C56H105N3O9/c1-4-7-10-13-16-17-18-24-32-42-67-54(61)35-29-25-31-41-59(49-52(60)50-66-47-46-65-45-44-64-43-39-58-56(63)51-37-38-57-48-51)40-30-23-19-22-28-36-55(62)68-53(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h37-38,48,52-53,57,60H,4-36,39-47,49-50H2,1-3H3,(H,58,63)
• InChIKey: KGTBMBSBBVUENC-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 148.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.47
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate (CID 177305366) is heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)COCCOCCOCCNC(=O)c1cc[nH]c1.

What is the InChIKey of heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?

The InChIKey is KGTBMBSBBVUENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H105N3O9/c1-4-7-10-13-16-17-18-24-32-42-67-54(61)35-29-25-31-41-59(49-52(60)50-66-47-46-65-45-44-64-43-39-58-56(63)51-37-38-57-48-51)40-30-23-19-22-28-36-55(62)68-53(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h37-38,48,52-53,57,60H,4-36,39-47,49-50H2,1-3H3,(H,58,63).

What are the key properties of heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate?

heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate has a molecular weight of 964.47 g/mol, XLogP of 12.85, 53 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[[2-hydroxy-3-[2-[2-[2-(1H-pyrrole-3-carbonylamino)ethoxy]ethoxy]ethoxy]propyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate is sourced from PubChem (CID 177305366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).