[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

C49H86NO8P — CID 165327448

About [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate

[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 165327448) has the molecular formula C49H86NO8P and a molecular weight of 848.20 g/mol. Its IUPAC name is [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
• PubChem CID: 165327448
• Molecular Formula: C49H86NO8P
• Molecular Weight: 848.20 g/mol
• Exact Mass: 847.61
• IUPAC Name: [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,28-29,47,51H,3-4,6,8-10,12,14-16,18,20,23,26-27,30-46H2,1-2H3,(H,50,52)(H,54,55)/b7-5-,13-11-,19-17-,22-21-,25-24-,29-28-
• InChIKey: YEXIOUHEHKWWMI-SAGPJWIGSA-N
• XLogP: 13.44
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.20
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The IUPAC name of [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate (CID 165327448) is [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate.

What is the SMILES notation for [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The canonical SMILES for [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

The InChIKey is YEXIOUHEHKWWMI-SAGPJWIGSA-N. The full InChI is InChI=1S/C49H86NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-48(52)50-43-44-57-59(54,55)58-46-47(51)45-56-49(53)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,28-29,47,51H,3-4,6,8-10,12,14-16,18,20,23,26-27,30-46H2,1-2H3,(H,50,52)(H,54,55)/b7-5-,13-11-,19-17-,22-21-,25-24-,29-28-.

What are the key properties of [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate?

[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 848.20 g/mol, XLogP of 13.44, 43 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 165327448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).