[17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate

C66H127NO5 — CID 138158485

About [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate

[17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 138158485) has the molecular formula C66H127NO5 and a molecular weight of 1014.74 g/mol. Its IUPAC name is [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 138158485
• Molecular Formula: C66H127NO5
• Molecular Weight: 1014.74 g/mol
• Exact Mass: 1013.97
• IUPAC Name: [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-34-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-35-32-33-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-36-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,63-64,68-69H,3-11,13,15-17,19,21-62H2,1-2H3,(H,67,70)/b14-12-,20-18-
• InChIKey: GCIFHFKRECVWNE-MLWYYCKJSA-N
• XLogP: 20.59
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 61
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.74
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate (CID 138158485) is [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is GCIFHFKRECVWNE-MLWYYCKJSA-N. The full InChI is InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-34-38-42-46-50-54-58-64(69)63(62-68)67-65(70)59-55-51-47-43-39-35-32-33-37-41-45-49-53-57-61-72-66(71)60-56-52-48-44-40-36-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,63-64,68-69H,3-11,13,15-17,19,21-62H2,1-2H3,(H,67,70)/b14-12-,20-18-.

What are the key properties of [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate?

[17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 1014.74 g/mol, XLogP of 20.59, 61 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(1,3-dihydroxyheptacosan-2-ylamino)-17-oxoheptadecyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 138158485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).