[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C51H88NO8P — CID 165271094

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 165271094) has the molecular formula C51H88NO8P and a molecular weight of 874.24 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 165271094
• Molecular Formula: C51H88NO8P
• Molecular Weight: 874.24 g/mol
• Exact Mass: 873.62
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-25,27-29,49,53H,3-10,15-16,21-22,26,30-48H2,1-2H3,(H,52,54)(H,56,57)/b13-11-,14-12-,19-17-,20-18-,24-23-,28-25-,29-27-
• InChIKey: OVRXORDLPVAHDB-GJNJBKJUSA-N
• XLogP: 14.00
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.24
LogP ≤ 5	14.00
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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 165271094) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC/C=C\C/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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is OVRXORDLPVAHDB-GJNJBKJUSA-N. The full InChI is InChI=1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-25,27-29,49,53H,3-10,15-16,21-22,26,30-48H2,1-2H3,(H,52,54)(H,56,57)/b13-11-,14-12-,19-17-,20-18-,24-23-,28-25-,29-27-.

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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 874.24 g/mol, XLogP of 14.00, 44 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] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 165271094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).