[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate

C36H64NO8P — CID 165296053

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate (PubChem CID 165296053) has the molecular formula C36H64NO8P and a molecular weight of 669.88 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate
• PubChem CID: 165296053
• Molecular Formula: C36H64NO8P
• Molecular Weight: 669.88 g/mol
• Exact Mass: 669.44
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCC
• InChI: InChI=1S/C36H64NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-8-6-4-2/h10-11,13-14,16-17,19-20,34,38H,3-9,12,15,18,21-33H2,1-2H3,(H,37,39)(H,41,42)/b11-10-,14-13-,17-16-,20-19-
• InChIKey: SPWNKXHUNKZCOL-AILJCPQKSA-N
• XLogP: 8.82
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	8.82
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-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate (CID 165296053) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate?

The InChIKey is SPWNKXHUNKZCOL-AILJCPQKSA-N. The full InChI is InChI=1S/C36H64NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-8-6-4-2/h10-11,13-14,16-17,19-20,34,38H,3-9,12,15,18,21-33H2,1-2H3,(H,37,39)(H,41,42)/b11-10-,14-13-,17-16-,20-19-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate has a molecular weight of 669.88 g/mol, XLogP of 8.82, 32 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-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] heptanoate is sourced from PubChem (CID 165296053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).