[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C43H72NO8P — CID 165330254

About [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 165330254) has the molecular formula C43H72NO8P and a molecular weight of 762.02 g/mol. Its IUPAC name is [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 165330254
• Molecular Formula: C43H72NO8P
• Molecular Weight: 762.02 g/mol
• Exact Mass: 761.50
• IUPAC Name: [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]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)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,24,26,41,45H,3-4,6,9,12,15,19,22-23,25,27-40H2,1-2H3,(H,44,46)(H,48,49)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,26-24-
• InChIKey: YPZQRUBWFOOAKN-MKVYGTHOSA-N
• XLogP: 10.88
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.02
LogP ≤ 5	10.88
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-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 165330254) is [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]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-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]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)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is YPZQRUBWFOOAKN-MKVYGTHOSA-N. The full InChI is InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7-8,10-11,13-14,16-18,20-21,24,26,41,45H,3-4,6,9,12,15,19,22-23,25,27-40H2,1-2H3,(H,44,46)(H,48,49)/b7-5-,10-8-,13-11-,16-14-,18-17-,21-20-,26-24-.

What are the key properties of [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 762.02 g/mol, XLogP of 10.88, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(9Z,12Z)-hexadeca-9,12-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 165330254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).