[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C53H94NO8P — CID 165278807

About [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165278807) has the molecular formula C53H94NO8P and a molecular weight of 904.31 g/mol. Its IUPAC name is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165278807
• Molecular Formula: C53H94NO8P
• Molecular Weight: 904.31 g/mol
• Exact Mass: 903.67
• IUPAC Name: [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C53H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,30,34,36,51,55H,3-5,7,9-11,13,15-16,21-26,28-29,31-33,35,37-50H2,1-2H3,(H,54,56)(H,58,59)/b8-6-,14-12-,19-17+,20-18-,30-27-,36-34-
• InChIKey: QAOHNBKXLCZYIJ-SLLXDRONSA-N
• XLogP: 15.00
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.31
LogP ≤ 5	15.00
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 [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165278807) is [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is QAOHNBKXLCZYIJ-SLLXDRONSA-N. The full InChI is InChI=1S/C53H94NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-29-31-33-35-37-39-41-43-45-52(56)54-47-48-61-63(58,59)62-50-51(55)49-60-53(57)46-44-42-40-38-36-34-32-30-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,27,30,34,36,51,55H,3-5,7,9-11,13,15-16,21-26,28-29,31-33,35,37-50H2,1-2H3,(H,54,56)(H,58,59)/b8-6-,14-12-,19-17+,20-18-,30-27-,36-34-.

What are the key properties of [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 904.31 g/mol, XLogP of 15.00, 47 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(E)-hexacos-17-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165278807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).