[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C52H96NO8P — CID 165323455

About [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 165323455) has the molecular formula C52H96NO8P and a molecular weight of 894.31 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 165323455
• Molecular Formula: C52H96NO8P
• Molecular Weight: 894.31 g/mol
• Exact Mass: 893.69
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-51(55)53-46-47-60-62(57,58)61-49-50(54)48-59-52(56)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,29,33,35,50,54H,3-11,13,15-17,19,21-25,27-28,30-32,34,36-49H2,1-2H3,(H,53,55)(H,57,58)/b14-12-,20-18-,29-26-,35-33-
• InChIKey: XPBIUYMRRJJVEY-QWKKJAFFSA-N
• XLogP: 15.06
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.31
LogP ≤ 5	15.06
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-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 165323455) is [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is XPBIUYMRRJJVEY-QWKKJAFFSA-N. The full InChI is InChI=1S/C52H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-51(55)53-46-47-60-62(57,58)61-49-50(54)48-59-52(56)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,29,33,35,50,54H,3-11,13,15-17,19,21-25,27-28,30-32,34,36-49H2,1-2H3,(H,53,55)(H,57,58)/b14-12-,20-18-,29-26-,35-33-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 894.31 g/mol, XLogP of 15.06, 48 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-(pentacosanoylamino)ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 165323455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).