[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate

C51H98NO8P — CID 165305445

About [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate (PubChem CID 165305445) has the molecular formula C51H98NO8P and a molecular weight of 884.32 g/mol. Its IUPAC name is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate
• PubChem CID: 165305445
• Molecular Formula: C51H98NO8P
• Molecular Weight: 884.32 g/mol
• Exact Mass: 883.70
• IUPAC Name: [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,49,53H,3-10,12,14-16,18,20-48H2,1-2H3,(H,52,54)(H,56,57)/b13-11-,19-17-
• InChIKey: UUZJWIBPLYLVGB-OHNCOSGTSA-N
• XLogP: 15.12
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.32
LogP ≤ 5	15.12
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 [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate?

The IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate (CID 165305445) is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate.

What is the SMILES notation for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate?

The canonical SMILES for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate?

The InChIKey is UUZJWIBPLYLVGB-OHNCOSGTSA-N. The full InChI is InChI=1S/C51H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-29-31-33-35-37-39-41-43-50(54)52-45-46-59-61(56,57)60-48-49(53)47-58-51(55)44-42-40-38-36-34-32-30-27-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,49,53H,3-10,12,14-16,18,20-48H2,1-2H3,(H,52,54)(H,56,57)/b13-11-,19-17-.

What are the key properties of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate?

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate has a molecular weight of 884.32 g/mol, XLogP of 15.12, 49 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] icosanoate is sourced from PubChem (CID 165305445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).