[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

C44H74NO8P — CID 165262098

About [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 165262098) has the molecular formula C44H74NO8P and a molecular weight of 776.05 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] (9Z,12Z)-nonadeca-9,12-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] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 165262098
• Molecular Formula: C44H74NO8P
• Molecular Weight: 776.05 g/mol
• Exact Mass: 775.52
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-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)CCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(47)45-38-39-52-54(49,50)53-41-42(46)40-51-44(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,28,30,42,46H,3-4,6,8-10,12,15,18,21,25-27,29,31-41H2,1-2H3,(H,45,47)(H,49,50)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,30-28-
• InChIKey: NLROPCPZGRCAFQ-DJOQNPSMSA-N
• XLogP: 11.27
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.05
LogP ≤ 5	11.27
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,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-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] (9Z,12Z)-nonadeca-9,12-dienoate (CID 165262098) is [2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-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] (9Z,12Z)-nonadeca-9,12-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] (9Z,12Z)-nonadeca-9,12-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)CCCCCCC/C=C\C/C=C\CCCCCC.

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] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is NLROPCPZGRCAFQ-DJOQNPSMSA-N. The full InChI is InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(47)45-38-39-52-54(49,50)53-41-42(46)40-51-44(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,28,30,42,46H,3-4,6,8-10,12,15,18,21,25-27,29,31-41H2,1-2H3,(H,45,47)(H,49,50)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,30-28-.

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] (9Z,12Z)-nonadeca-9,12-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 776.05 g/mol, XLogP of 11.27, 37 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] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 165262098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).