[2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

C45H88NO11PSi — CID 22088482

About [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate

[2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 22088482) has the molecular formula C45H88NO11PSi and a molecular weight of 878.25 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 22088482
• Molecular Formula: C45H88NO11PSi
• Molecular Weight: 878.25 g/mol
• Exact Mass: 877.59
• IUPAC Name: [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)OC[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88NO11PSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43(48)53-38-41(57-45(50)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-56-58(51,52)55-37-36-46-42(47)34-35-44(49)54-40-59(3,4)5/h41H,6-40H2,1-5H3,(H,46,47)(H,51,52)
• InChIKey: NHKJPNPVGPBSCM-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 163.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.25
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 22088482) is [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)OC[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

The InChIKey is NHKJPNPVGPBSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88NO11PSi/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-43(48)53-38-41(57-45(50)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)39-56-58(51,52)55-37-36-46-42(47)34-35-44(49)54-40-59(3,4)5/h41H,6-40H2,1-5H3,(H,46,47)(H,51,52).

What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate?

[2-hexadecanoyloxy-3-[hydroxy-[2-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 878.25 g/mol, XLogP of 11.85, 43 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-[[4-oxo-4-(trimethylsilylmethoxy)butanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 22088482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).