[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

C45H80NO8P — CID 165322160

About [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (PubChem CID 165322160) has the molecular formula C45H80NO8P and a molecular weight of 794.11 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• PubChem CID: 165322160
• Molecular Formula: C45H80NO8P
• Molecular Weight: 794.11 g/mol
• Exact Mass: 793.56
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,25,28,43,47H,3-5,7,9-10,15-16,19-24,26-27,29-42H2,1-2H3,(H,46,48)(H,50,51)/b8-6-,13-11-,14-12-,18-17-,28-25-
• InChIKey: XJZQVECFRFGHPP-OTTPWRQYSA-N
• XLogP: 12.10
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.11
LogP ≤ 5	12.10
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-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate (CID 165322160) is [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

The InChIKey is XJZQVECFRFGHPP-OTTPWRQYSA-N. The full InChI is InChI=1S/C45H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-27-29-31-33-35-37-44(48)46-39-40-53-55(50,51)54-42-43(47)41-52-45(49)38-36-34-32-30-28-25-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,25,28,43,47H,3-5,7,9-10,15-16,19-24,26-27,29-42H2,1-2H3,(H,46,48)(H,50,51)/b8-6-,13-11-,14-12-,18-17-,28-25-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate?

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate has a molecular weight of 794.11 g/mol, XLogP of 12.10, 40 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-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate is sourced from PubChem (CID 165322160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).