[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate

C45H88NO7P — CID 53479851

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate (PubChem CID 53479851) has the molecular formula C45H88NO7P and a molecular weight of 786.17 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate
• PubChem CID: 53479851
• Molecular Formula: C45H88NO7P
• Molecular Weight: 786.17 g/mol
• Exact Mass: 785.63
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate
• SMILES: CCCCCCCC/C=C\CCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,37,40,44H,3-17,19,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b20-18-,40-37-/t44-/m1/s1
• InChIKey: KJRLUDYCGPZRFA-DUUARSBJSA-N
• XLogP: 13.99
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.17
LogP ≤ 5	13.99
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': 'isolated_alkene', '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-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate (CID 53479851) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate is CCCCCCCC/C=C\CCCCCC/C=C\O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate?

The InChIKey is KJRLUDYCGPZRFA-DUUARSBJSA-N. The full InChI is InChI=1S/C45H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h18,20,37,40,44H,3-17,19,21-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b20-18-,40-37-/t44-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate has a molecular weight of 786.17 g/mol, XLogP of 13.99, 44 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-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] docosanoate is sourced from PubChem (CID 53479851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).