[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate

C47H94NO7P — CID 53480014

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate (PubChem CID 53480014) has the molecular formula C47H94NO7P and a molecular weight of 816.24 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate
• PubChem CID: 53480014
• Molecular Formula: C47H94NO7P
• Molecular Weight: 816.24 g/mol
• Exact Mass: 815.68
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h39,42,46H,3-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b42-39-/t46-/m1/s1
• InChIKey: LVQLPAUEAJEJDJ-SUCXLRAGSA-N
• XLogP: 14.99
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.24
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate (CID 53480014) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate is CCCCCCCCCCCCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate?

The InChIKey is LVQLPAUEAJEJDJ-SUCXLRAGSA-N. The full InChI is InChI=1S/C47H94NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h39,42,46H,3-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b42-39-/t46-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate has a molecular weight of 816.24 g/mol, XLogP of 14.99, 47 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-1-enoxy]propyl] tetracosanoate is sourced from PubChem (CID 53480014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).