[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate

C51H96NO8P — CID 138248805

About [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate (PubChem CID 138248805) has the molecular formula C51H96NO8P and a molecular weight of 882.30 g/mol. Its IUPAC name is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate
• PubChem CID: 138248805
• Molecular Formula: C51H96NO8P
• Molecular Weight: 882.30 g/mol
• Exact Mass: 881.69
• IUPAC Name: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C51H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,49H,3-11,13,15-17,19,21-24,26-27,29-48,52H2,1-2H3,(H,55,56)/b14-12-,20-18-,28-25-
• InChIKey: QXDARXJJAPNXKL-NCIRFWDMSA-N
• XLogP: 15.29
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.30
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate?

The IUPAC name of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate (CID 138248805) is [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate.

What is the SMILES notation for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate?

The canonical SMILES for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate?

The InChIKey is QXDARXJJAPNXKL-NCIRFWDMSA-N. The full InChI is InChI=1S/C51H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52)60-51(54)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,49H,3-11,13,15-17,19,21-24,26-27,29-48,52H2,1-2H3,(H,55,56)/b14-12-,20-18-,28-25-.

What are the key properties of [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate?

[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate has a molecular weight of 882.30 g/mol, XLogP of 15.29, 48 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxypropyl] tetracosanoate is sourced from PubChem (CID 138248805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).