[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C48H92NO8P — CID 131820413

About [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 131820413) has the molecular formula C48H92NO8P and a molecular weight of 842.24 g/mol. Its IUPAC name is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 131820413
• Molecular Formula: C48H92NO8P
• Molecular Weight: 842.24 g/mol
• Exact Mass: 841.66
• IUPAC Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C48H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,46,49H,4-11,13,15-17,19,21-45H2,1-3H3,(H,52,53)/b14-12-,20-18-
• InChIKey: DVYYCRFGEFWHHQ-MLWYYCKJSA-N
• XLogP: 14.21
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.24
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 131820413) is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is DVYYCRFGEFWHHQ-MLWYYCKJSA-N. The full InChI is InChI=1S/C48H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,46,49H,4-11,13,15-17,19,21-45H2,1-3H3,(H,52,53)/b14-12-,20-18-.

What are the key properties of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 842.24 g/mol, XLogP of 14.21, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 131820413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).