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

C46H84NO8P — CID 165253831

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

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 165253831) has the molecular formula C46H84NO8P and a molecular weight of 810.15 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 165253831
• Molecular Formula: C46H84NO8P
• Molecular Weight: 810.15 g/mol
• Exact Mass: 809.59
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C46H84NO8P/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/h12-15,18-21,44,48H,3-11,16-17,22-43H2,1-2H3,(H,47,49)(H,51,52)/b14-12-,15-13-,20-18-,21-19-
• InChIKey: MEQFOMLILBRLSU-QYCRHRGJSA-N
• XLogP: 12.72
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.15
LogP ≤ 5	12.72
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] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 165253831) is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

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

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=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-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is MEQFOMLILBRLSU-QYCRHRGJSA-N. The full InChI is InChI=1S/C46H84NO8P/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/h12-15,18-21,44,48H,3-11,16-17,22-43H2,1-2H3,(H,47,49)(H,51,52)/b14-12-,15-13-,20-18-,21-19-.

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

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z)-icosa-11,14-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 810.15 g/mol, XLogP of 12.72, 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] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 165253831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).