[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C40H70NO8P — CID 165337375

About [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 165337375) has the molecular formula C40H70NO8P and a molecular weight of 723.97 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 165337375
• Molecular Formula: C40H70NO8P
• Molecular Weight: 723.97 g/mol
• Exact Mass: 723.48
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C40H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-24-14-12-10-8-6-4-2/h8,10-11,13,16-17,19-20,22-23,38,42H,3-7,9,12,14-15,18,21,24-37H2,1-2H3,(H,41,43)(H,45,46)/b10-8-,13-11-,17-16-,20-19-,23-22-
• InChIKey: ZSOJUNPPFKUBRN-UEWORSGJSA-N
• XLogP: 10.15
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.97
LogP ≤ 5	10.15
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 [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 165337375) is [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCC/C=C\CCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is ZSOJUNPPFKUBRN-UEWORSGJSA-N. The full InChI is InChI=1S/C40H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-40(44)47-36-38(42)37-49-50(45,46)48-35-34-41-39(43)32-30-28-26-24-14-12-10-8-6-4-2/h8,10-11,13,16-17,19-20,22-23,38,42H,3-7,9,12,14-15,18,21,24-37H2,1-2H3,(H,41,43)(H,45,46)/b10-8-,13-11-,17-16-,20-19-,23-22-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 723.97 g/mol, XLogP of 10.15, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(Z)-tridec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 165337375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).