[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate

C56H98NO8P — CID 165266829

About [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate (PubChem CID 165266829) has the molecular formula C56H98NO8P and a molecular weight of 944.37 g/mol. Its IUPAC name is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate
• PubChem CID: 165266829
• Molecular Formula: C56H98NO8P
• Molecular Weight: 944.37 g/mol
• Exact Mass: 943.70
• IUPAC Name: [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-55(59)57-50-51-64-66(61,62)65-53-54(58)52-63-56(60)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,40,42,54,58H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-39,41,43-53H2,1-2H3,(H,57,59)(H,61,62)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-,42-40-
• InChIKey: OEJCDMPVFBSRGU-CMBHLWEDSA-N
• XLogP: 15.95
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.37
LogP ≤ 5	15.95
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-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

The IUPAC name of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate (CID 165266829) is [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate.

What is the SMILES notation for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

The canonical SMILES for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

The InChIKey is OEJCDMPVFBSRGU-CMBHLWEDSA-N. The full InChI is InChI=1S/C56H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-55(59)57-50-51-64-66(61,62)65-53-54(58)52-63-56(60)49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,28,30,34,36,40,42,54,58H,3-4,6,8-10,12,14-16,18,20-22,24,26-27,29,31-33,35,37-39,41,43-53H2,1-2H3,(H,57,59)(H,61,62)/b7-5-,13-11-,19-17-,25-23-,30-28-,36-34-,42-40-.

What are the key properties of [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate has a molecular weight of 944.37 g/mol, XLogP of 15.95, 49 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate is sourced from PubChem (CID 165266829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).