[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate

C46H90NO8P — CID 131820404

About [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate (PubChem CID 131820404) has the molecular formula C46H90NO8P and a molecular weight of 816.20 g/mol. Its IUPAC name is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate
• PubChem CID: 131820404
• Molecular Formula: C46H90NO8P
• Molecular Weight: 816.20 g/mol
• Exact Mass: 815.64
• IUPAC Name: [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,44,47H,4-18,20,22-43H2,1-3H3,(H,50,51)/b21-19-
• InChIKey: HAXBWGDAQLKNLQ-VZCXRCSSSA-N
• XLogP: 13.65
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.20
LogP ≤ 5	13.65
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 [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate?

The IUPAC name of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate (CID 131820404) is [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate.

What is the SMILES notation for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate?

The canonical SMILES for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate?

The InChIKey is HAXBWGDAQLKNLQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C46H90NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h19,21,44,47H,4-18,20,22-43H2,1-3H3,(H,50,51)/b21-19-.

What are the key properties of [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate?

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate has a molecular weight of 816.20 g/mol, XLogP of 13.65, 45 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] icosanoate is sourced from PubChem (CID 131820404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).