[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

C44H74NO8P — CID 165332129

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (PubChem CID 165332129) has the molecular formula C44H74NO8P and a molecular weight of 776.05 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• PubChem CID: 165332129
• Molecular Formula: C44H74NO8P
• Molecular Weight: 776.05 g/mol
• Exact Mass: 775.52
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C44H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(48)51-40-42(46)41-53-54(49,50)52-39-38-45-43(47)36-34-32-30-28-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,42,46H,3-4,6,9,12,14-15,18,21,24,27-41H2,1-2H3,(H,45,47)(H,49,50)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-
• InChIKey: YXNPCNMIRFSKMQ-DJHNAPAOSA-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-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate (CID 165332129) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\CCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

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

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate 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-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoate is sourced from PubChem (CID 165332129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).