[(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate

C46H85N2O7P — CID 90436287

About [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate

[(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate (PubChem CID 90436287) has the molecular formula C46H85N2O7P and a molecular weight of 809.17 g/mol. Its IUPAC name is [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate
• PubChem CID: 90436287
• Molecular Formula: C46H85N2O7P
• Molecular Weight: 809.17 g/mol
• Exact Mass: 808.61
• IUPAC Name: [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)CC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1
• InChI: InChI=1S/C46H85N2O7P/c1-5-8-10-12-14-16-18-20-22-24-26-28-33-37-44(55-46(50)42-35-31-30-32-36-42)43(41-54-56(51,52)53-40-39-48(4)7-3)47-45(49)38-34-29-27-25-23-21-19-17-15-13-11-9-6-2/h30-32,35-36,43-44H,5-29,33-34,37-41H2,1-4H3,(H,47,49)(H,51,52)/t43-,44+/m0/s1
• InChIKey: CEYQUZCZZQGTEQ-JCGOJSMZSA-N
• XLogP: 12.74
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.17
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate?

The IUPAC name of [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate (CID 90436287) is [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate?

The canonical SMILES for [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate is CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCCN(C)CC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)c1ccccc1.

What is the InChIKey of [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate?

The InChIKey is CEYQUZCZZQGTEQ-JCGOJSMZSA-N. The full InChI is InChI=1S/C46H85N2O7P/c1-5-8-10-12-14-16-18-20-22-24-26-28-33-37-44(55-46(50)42-35-31-30-32-36-42)43(41-54-56(51,52)53-40-39-48(4)7-3)47-45(49)38-34-29-27-25-23-21-19-17-15-13-11-9-6-2/h30-32,35-36,43-44H,5-29,33-34,37-41H2,1-4H3,(H,47,49)(H,51,52)/t43-,44+/m0/s1.

What are the key properties of [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate?

[(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate has a molecular weight of 809.17 g/mol, XLogP of 12.74, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-1-[2-[ethyl(methyl)amino]ethoxy-hydroxyphosphoryl]oxy-2-(hexadecanoylamino)octadecan-3-yl] benzoate is sourced from PubChem (CID 90436287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).