[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C53H86NO8P — CID 165272276

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165272276) has the molecular formula C53H86NO8P and a molecular weight of 896.24 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165272276
• Molecular Formula: C53H86NO8P
• Molecular Weight: 896.24 g/mol
• Exact Mass: 895.61
• 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• 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)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C53H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-28,30-31,33,37,39,51,55H,3-4,6,8-10,15-16,21-22,25,29,32,34-36,38,40-50H2,1-2H3,(H,54,56)(H,58,59)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,30-27-,33-31-,39-37-
• InChIKey: PANSRLCTPNPCNF-FVBRGMHXSA-N
• XLogP: 14.10
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.24
LogP ≤ 5	14.10
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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165272276) 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate 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)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is PANSRLCTPNPCNF-FVBRGMHXSA-N. The full InChI is InChI=1S/C53H86NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-24,26-28,30-31,33,37,39,51,55H,3-4,6,8-10,15-16,21-22,25,29,32,34-36,38,40-50H2,1-2H3,(H,54,56)(H,58,59)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-23-,28-26-,30-27-,33-31-,39-37-.

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[3-[2-[[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 896.24 g/mol, XLogP of 14.10, 43 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165272276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).