[3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate

C40H66NO8P — CID 165224529

About [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate

[3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate (PubChem CID 165224529) has the molecular formula C40H66NO8P and a molecular weight of 719.94 g/mol. Its IUPAC name is [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate.

Molecular Properties

• Compound Name: [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate
• PubChem CID: 165224529
• Molecular Formula: C40H66NO8P
• Molecular Weight: 719.94 g/mol
• Exact Mass: 719.45
• IUPAC Name: [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC
• InChI: InChI=1S/C40H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-39(43)41-34-35-48-50(45,46)49-37-38(42)36-47-40(44)33-31-29-27-25-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,26,28,38,42H,3-4,6,9,12,14-15,18,21,24-25,27,29-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,28-26-
• InChIKey: HSMMKVSCAZIIIZ-IJQCMBTKSA-N
• XLogP: 9.71
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.94
LogP ≤ 5	9.71
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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate?

The IUPAC name of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate (CID 165224529) is [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate.

What is the SMILES notation for [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate?

The canonical SMILES for [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCC.

What is the InChIKey of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate?

The InChIKey is HSMMKVSCAZIIIZ-IJQCMBTKSA-N. The full InChI is InChI=1S/C40H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-26-28-30-32-39(43)41-34-35-48-50(45,46)49-37-38(42)36-47-40(44)33-31-29-27-25-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,26,28,38,42H,3-4,6,9,12,14-15,18,21,24-25,27,29-37H2,1-2H3,(H,41,43)(H,45,46)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,28-26-.

What are the key properties of [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate?

[3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate has a molecular weight of 719.94 g/mol, XLogP of 9.71, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-tridec-9-enoate is sourced from PubChem (CID 165224529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).