[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate

C55H98NO8P — CID 165248335

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate (PubChem CID 165248335) has the molecular formula C55H98NO8P and a molecular weight of 932.36 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] (17Z,20Z)-hexacosa-17,20-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
• PubChem CID: 165248335
• Molecular Formula: C55H98NO8P
• Molecular Weight: 932.36 g/mol
• Exact Mass: 931.70
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C55H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-55(59)62-51-53(57)52-64-65(60,61)63-50-49-56-54(58)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,27,31,33,53,57H,3-10,15-16,21-23,25-26,28-30,32,34-52H2,1-2H3,(H,56,58)(H,60,61)/b13-11-,14-12-,19-17-,20-18-,27-24-,33-31-
• InChIKey: LIZXDYXEVHKFGV-QUHXNPKMSA-N
• XLogP: 15.78
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.36
LogP ≤ 5	15.78
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] (17Z,20Z)-hexacosa-17,20-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate (CID 165248335) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate.

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] (17Z,20Z)-hexacosa-17,20-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate?

The InChIKey is LIZXDYXEVHKFGV-QUHXNPKMSA-N. The full InChI is InChI=1S/C55H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-55(59)62-51-53(57)52-64-65(60,61)63-50-49-56-54(58)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,24,27,31,33,53,57H,3-10,15-16,21-23,25-26,28-30,32,34-52H2,1-2H3,(H,56,58)(H,60,61)/b13-11-,14-12-,19-17-,20-18-,27-24-,33-31-.

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] (17Z,20Z)-hexacosa-17,20-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (17Z,20Z)-hexacosa-17,20-dienoate has a molecular weight of 932.36 g/mol, XLogP of 15.78, 49 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] (17Z,20Z)-hexacosa-17,20-dienoate is sourced from PubChem (CID 165248335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).