[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C42H76NO8P — CID 165206764

About [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 165206764) has the molecular formula C42H76NO8P and a molecular weight of 754.04 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 165206764
• Molecular Formula: C42H76NO8P
• Molecular Weight: 754.04 g/mol
• Exact Mass: 753.53
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)49-38-40(44)39-51-52(47,48)50-37-36-43-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,40,44H,3-10,12,14-16,19,22,24,26-39H2,1-2H3,(H,43,45)(H,47,48)/b13-11-,18-17-,21-20-,25-23-
• InChIKey: DZZWQDYFEIIPQK-WEBULQPTSA-N
• XLogP: 11.16
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.04
LogP ≤ 5	11.16
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-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 165206764) is [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is DZZWQDYFEIIPQK-WEBULQPTSA-N. The full InChI is InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(46)49-38-40(44)39-51-52(47,48)50-37-36-43-41(45)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,40,44H,3-10,12,14-16,19,22,24,26-39H2,1-2H3,(H,43,45)(H,47,48)/b13-11-,18-17-,21-20-,25-23-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 754.04 g/mol, XLogP of 11.16, 38 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-(pentadecanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 165206764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).