[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C46H80NO8P — CID 165318964

About [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165318964) has the molecular formula C46H80NO8P and a molecular weight of 806.12 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165318964
• Molecular Formula: C46H80NO8P
• Molecular Weight: 806.12 g/mol
• Exact Mass: 805.56
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,24,26,30,32,44,48H,3-11,16-17,22-23,25,27-29,31,33-43H2,1-2H3,(H,47,49)(H,51,52)/b14-12-,15-13-,20-18-,21-19-,26-24-,32-30-
• InChIKey: WXFVIQFSJIICBZ-BVFGSNMZSA-N
• XLogP: 12.27
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.12
LogP ≤ 5	12.27
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-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165318964) is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is WXFVIQFSJIICBZ-BVFGSNMZSA-N. The full InChI is InChI=1S/C46H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)53-42-44(48)43-55-56(51,52)54-41-40-47-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12-15,18-21,24,26,30,32,44,48H,3-11,16-17,22-23,25,27-29,31,33-43H2,1-2H3,(H,47,49)(H,51,52)/b14-12-,15-13-,20-18-,21-19-,26-24-,32-30-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 806.12 g/mol, XLogP of 12.27, 40 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-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165318964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).