[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate

C49H84NO8P — CID 165194137

About [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate (PubChem CID 165194137) has the molecular formula C49H84NO8P and a molecular weight of 846.18 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
• PubChem CID: 165194137
• Molecular Formula: C49H84NO8P
• Molecular Weight: 846.18 g/mol
• Exact Mass: 845.59
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)56-45-47(51)46-58-59(54,55)57-44-43-50-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,27,29,33,35,47,51H,3-5,7,9-10,15-16,21-26,28,30-32,34,36-46H2,1-2H3,(H,50,52)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,29-27-,35-33-
• InChIKey: CBSBSMMPCVQUHH-QDWRCRBASA-N
• XLogP: 13.22
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.18
LogP ≤ 5	13.22
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 [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate (CID 165194137) is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate?

The InChIKey is CBSBSMMPCVQUHH-QDWRCRBASA-N. The full InChI is InChI=1S/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-49(53)56-45-47(51)46-58-59(54,55)57-44-43-50-48(52)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,27,29,33,35,47,51H,3-5,7,9-10,15-16,21-26,28,30-32,34,36-46H2,1-2H3,(H,50,52)(H,54,55)/b8-6-,13-11-,14-12-,19-17-,20-18-,29-27-,35-33-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate has a molecular weight of 846.18 g/mol, XLogP of 13.22, 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-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate is sourced from PubChem (CID 165194137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).