[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate

C34H60NO8P — CID 165232204

About [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate (PubChem CID 165232204) has the molecular formula C34H60NO8P and a molecular weight of 641.83 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate
• PubChem CID: 165232204
• Molecular Formula: C34H60NO8P
• Molecular Weight: 641.83 g/mol
• Exact Mass: 641.41
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC
• InChI: InChI=1S/C34H60NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-33(37)35-28-29-42-44(39,40)43-31-32(36)30-41-34(38)27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,32,36H,3-4,6,8-10,12,14,17,20-31H2,1-2H3,(H,35,37)(H,39,40)/b7-5-,13-11-,16-15-,19-18-
• InChIKey: IXBFCHCMLANLPJ-OFAZCYPNSA-N
• XLogP: 8.04
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.83
LogP ≤ 5	8.04
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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate (CID 165232204) is [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate?

The InChIKey is IXBFCHCMLANLPJ-OFAZCYPNSA-N. The full InChI is InChI=1S/C34H60NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-33(37)35-28-29-42-44(39,40)43-31-32(36)30-41-34(38)27-25-23-21-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,32,36H,3-4,6,8-10,12,14,17,20-31H2,1-2H3,(H,35,37)(H,39,40)/b7-5-,13-11-,16-15-,19-18-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate?

[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate has a molecular weight of 641.83 g/mol, XLogP of 8.04, 30 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-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] undecanoate is sourced from PubChem (CID 165232204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).