[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate

C53H98NO8P — CID 165232252

About [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate (PubChem CID 165232252) has the molecular formula C53H98NO8P and a molecular weight of 908.34 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
• PubChem CID: 165232252
• Molecular Formula: C53H98NO8P
• Molecular Weight: 908.34 g/mol
• Exact Mass: 907.70
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C53H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,51,55H,3-10,15-16,21-50H2,1-2H3,(H,54,56)(H,58,59)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: IXHBLYIPBFLNGR-MAZCIEHSSA-N
• XLogP: 15.45
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.34
LogP ≤ 5	15.45
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] (15Z,18Z)-tetracosa-15,18-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate (CID 165232252) is [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate.

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

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=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] (15Z,18Z)-tetracosa-15,18-dienoate?

The InChIKey is IXHBLYIPBFLNGR-MAZCIEHSSA-N. The full InChI is InChI=1S/C53H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,51,55H,3-10,15-16,21-50H2,1-2H3,(H,54,56)(H,58,59)/b13-11-,14-12-,19-17-,20-18-.

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

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate has a molecular weight of 908.34 g/mol, XLogP of 15.45, 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-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (15Z,18Z)-tetracosa-15,18-dienoate is sourced from PubChem (CID 165232252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).