[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C48H92NO8P — CID 131820441

About [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 131820441) has the molecular formula C48H92NO8P and a molecular weight of 842.24 g/mol. Its IUPAC name is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• PubChem CID: 131820441
• Molecular Formula: C48H92NO8P
• Molecular Weight: 842.24 g/mol
• Exact Mass: 841.66
• IUPAC Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C48H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h18-21,46,49H,4-17,22-45H2,1-3H3,(H,52,53)/b20-18-,21-19-
• InChIKey: QQNWSVQWBQXPIT-AUYXYSRISA-N
• XLogP: 14.21
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.24
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The IUPAC name of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 131820441) is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

What is the SMILES notation for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The canonical SMILES for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

The InChIKey is QQNWSVQWBQXPIT-AUYXYSRISA-N. The full InChI is InChI=1S/C48H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h18-21,46,49H,4-17,22-45H2,1-3H3,(H,52,53)/b20-18-,21-19-.

What are the key properties of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 842.24 g/mol, XLogP of 14.21, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 131820441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).