[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate

C52H96NO8P — CID 165258236

About [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate

[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate (PubChem CID 165258236) has the molecular formula C52H96NO8P and a molecular weight of 894.31 g/mol. Its IUPAC name is [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate
• PubChem CID: 165258236
• Molecular Formula: C52H96NO8P
• Molecular Weight: 894.31 g/mol
• Exact Mass: 893.69
• IUPAC Name: [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H96NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-45-52(56)59-48-50(54)49-61-62(57,58)60-47-46-53-51(55)44-42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,26,28,32,34,50,54H,3-11,13,15-17,19,21-25,27,29-31,33,35-49H2,1-2H3,(H,53,55)(H,57,58)/b14-12-,20-18-,28-26-,34-32-
• InChIKey: MWPNUEZLRKXJTK-BHBANYMDSA-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 [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

The IUPAC name of [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate (CID 165258236) is [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate.

What is the SMILES notation for [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

The canonical SMILES for [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

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

What are the key properties of [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate?

[3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate 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 [3-[2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] pentacosanoate is sourced from PubChem (CID 165258236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).