[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

C47H88NO8P — CID 165225410

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 165225410) has the molecular formula C47H88NO8P and a molecular weight of 826.19 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 165225410
• Molecular Formula: C47H88NO8P
• Molecular Weight: 826.19 g/mol
• Exact Mass: 825.62
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C47H88NO8P/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/h11,13,17-20,45,49H,3-10,12,14-16,21-44H2,1-2H3,(H,48,50)(H,52,53)/b13-11-,19-17-,20-18-
• InChIKey: HWCIVYDPOFDSNT-LTEAFHAISA-N
• XLogP: 13.33
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.19
LogP ≤ 5	13.33
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-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate (CID 165225410) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is HWCIVYDPOFDSNT-LTEAFHAISA-N. The full InChI is InChI=1S/C47H88NO8P/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/h11,13,17-20,45,49H,3-10,12,14-16,21-44H2,1-2H3,(H,48,50)(H,52,53)/b13-11-,19-17-,20-18-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 826.19 g/mol, XLogP of 13.33, 44 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-[[(Z)-icos-11-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 165225410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).