[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C47H84NO8P — CID 165311254

About [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165311254) has the molecular formula C47H84NO8P and a molecular weight of 822.16 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165311254
• Molecular Formula: C47H84NO8P
• Molecular Weight: 822.16 g/mol
• Exact Mass: 821.59
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,45,49H,3-10,15-16,21,23,25-44H2,1-2H3,(H,48,50)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,24-22-
• InChIKey: VSDZGZARFAMMTC-FCEKXGAYSA-N
• XLogP: 12.88
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.16
LogP ≤ 5	12.88
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 [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165311254) is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is VSDZGZARFAMMTC-FCEKXGAYSA-N. The full InChI is InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)54-43-45(49)44-56-57(52,53)55-42-41-48-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,22,24,45,49H,3-10,15-16,21,23,25-44H2,1-2H3,(H,48,50)(H,52,53)/b13-11-,14-12-,19-17-,20-18-,24-22-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 822.16 g/mol, XLogP of 12.88, 42 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165311254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).