[3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate

C53H96NO8P — CID 165203612

About [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate

[3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate (PubChem CID 165203612) has the molecular formula C53H96NO8P and a molecular weight of 906.32 g/mol. Its IUPAC name is [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
• PubChem CID: 165203612
• Molecular Formula: C53H96NO8P
• Molecular Weight: 906.32 g/mol
• Exact Mass: 905.69
• IUPAC Name: [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C53H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(57)60-49-51(55)50-62-63(58,59)61-48-47-54-52(56)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,27,29,51,55H,3-10,15-16,21-26,28,30-50H2,1-2H3,(H,54,56)(H,58,59)/b13-11-,14-12-,19-17-,20-18-,29-27-
• InChIKey: DMVRDLHKMLEKKZ-MCNHIESKSA-N
• XLogP: 15.22
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.32
LogP ≤ 5	15.22
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-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The IUPAC name of [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate (CID 165203612) is [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate.

What is the SMILES notation for [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The canonical SMILES for [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The InChIKey is DMVRDLHKMLEKKZ-MCNHIESKSA-N. The full InChI is InChI=1S/C53H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-53(57)60-49-51(55)50-62-63(58,59)61-48-47-54-52(56)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,27,29,51,55H,3-10,15-16,21-26,28,30-50H2,1-2H3,(H,54,56)(H,58,59)/b13-11-,14-12-,19-17-,20-18-,29-27-.

What are the key properties of [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

[3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate has a molecular weight of 906.32 g/mol, XLogP of 15.22, 48 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate is sourced from PubChem (CID 165203612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).