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

C40H68NO8P — CID 165242149

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

[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate (PubChem CID 165242149) has the molecular formula C40H68NO8P and a molecular weight of 721.96 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] nonanoate.

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] nonanoate
• PubChem CID: 165242149
• Molecular Formula: C40H68NO8P
• Molecular Weight: 721.96 g/mol
• Exact Mass: 721.47
• IUPAC Name: [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate
• 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)CCCCCCCC
• InChI: InChI=1S/C40H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-39(43)41-34-35-48-50(45,46)49-37-38(42)36-47-40(44)33-31-29-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,38,42H,3-4,6,8-10,13,16,19,22,25-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-
• InChIKey: KKFUURKKYNZGOH-RLESYFSLSA-N
• XLogP: 9.93
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.96
LogP ≤ 5	9.93
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] nonanoate?

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] nonanoate (CID 165242149) is [3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate.

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] nonanoate?

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] nonanoate 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)CCCCCCCC.

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] nonanoate?

The InChIKey is KKFUURKKYNZGOH-RLESYFSLSA-N. The full InChI is InChI=1S/C40H68NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-39(43)41-34-35-48-50(45,46)49-37-38(42)36-47-40(44)33-31-29-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23-24,38,42H,3-4,6,8-10,13,16,19,22,25-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,12-11-,15-14-,18-17-,21-20-,24-23-.

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] nonanoate?

[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonanoate has a molecular weight of 721.96 g/mol, XLogP of 9.93, 34 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] nonanoate is sourced from PubChem (CID 165242149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).