[2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C47H92NO11P — CID 123729172

About [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 123729172) has the molecular formula C47H92NO11P and a molecular weight of 878.22 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 123729172
• Molecular Formula: C47H92NO11P
• Molecular Weight: 878.22 g/mol
• Exact Mass: 877.64
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)(C)OCCC(C)(C)OC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H92NO11P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)55-40-42(59-44(50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)41-58-60(52,53)57-39-37-48-45(51)47(5,6)56-38-36-46(3,4)54-7/h42H,8-41H2,1-7H3,(H,48,51)(H,52,53)
• InChIKey: BVONLSVHSOTBIX-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.22
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 123729172) is [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)C(C)(C)OCCC(C)(C)OC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The InChIKey is BVONLSVHSOTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92NO11P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(49)55-40-42(59-44(50)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)41-58-60(52,53)57-39-37-48-45(51)47(5,6)56-38-36-46(3,4)54-7/h42H,8-41H2,1-7H3,(H,48,51)(H,52,53).

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

[2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 878.22 g/mol, XLogP of 12.26, 44 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 123729172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).