heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate

C56H105N3O6 — CID 177305323

About heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate

heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate (PubChem CID 177305323) has the molecular formula C56H105N3O6 and a molecular weight of 916.47 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate
• PubChem CID: 177305323
• Molecular Formula: C56H105N3O6
• Molecular Weight: 916.47 g/mol
• Exact Mass: 915.80
• IUPAC Name: heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate
• SMILES: CCCCCCCCCCCC(C)COC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1cc[nH]c1
• InChI: InChI=1S/C56H105N3O6/c1-5-8-11-14-17-18-19-21-27-36-50(4)49-64-54(61)40-31-26-35-46-59(48-52(60)37-32-33-43-58-56(63)51-42-44-57-47-51)45-34-25-20-24-30-41-55(62)65-53(38-28-22-15-12-9-6-2)39-29-23-16-13-10-7-3/h42,44,47,50,52-53,57,60H,5-41,43,45-46,48-49H2,1-4H3,(H,58,63)
• InChIKey: OQXHJMXCFWAXHA-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 120.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.47
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate?

The IUPAC name of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate (CID 177305323) is heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate.

What is the SMILES notation for heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate?

The canonical SMILES for heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate is CCCCCCCCCCCC(C)COC(=O)CCCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CC(O)CCCCNC(=O)c1cc[nH]c1.

What is the InChIKey of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate?

The InChIKey is OQXHJMXCFWAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H105N3O6/c1-5-8-11-14-17-18-19-21-27-36-50(4)49-64-54(61)40-31-26-35-46-59(48-52(60)37-32-33-43-58-56(63)51-42-44-57-47-51)45-34-25-20-24-30-41-55(62)65-53(38-28-22-15-12-9-6-2)39-29-23-16-13-10-7-3/h42,44,47,50,52-53,57,60H,5-41,43,45-46,48-49H2,1-4H3,(H,58,63).

What are the key properties of heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate?

heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate has a molecular weight of 916.47 g/mol, XLogP of 14.99, 49 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[[2-hydroxy-6-(1H-pyrrole-3-carbonylamino)hexyl]-[6-(2-methyltridecoxy)-6-oxohexyl]amino]octanoate is sourced from PubChem (CID 177305323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).