[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C41H74NO7P — CID 53479696

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 53479696) has the molecular formula C41H74NO7P and a molecular weight of 724.02 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 53479696
• Molecular Formula: C41H74NO7P
• Molecular Weight: 724.02 g/mol
• Exact Mass: 723.52
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C\CCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,33,36,40H,3-5,7,9-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,19-17-,20-18-,36-33-/t40-/m1/s1
• InChIKey: WMZLOYMIIRLLCB-WCQFIOJXSA-N
• XLogP: 11.76
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	11.76
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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 53479696) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C\CCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is WMZLOYMIIRLLCB-WCQFIOJXSA-N. The full InChI is InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-40(39-49-50(44,45)48-37-35-42)38-47-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,33,36,40H,3-5,7,9-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b8-6-,14-12-,19-17-,20-18-,36-33-/t40-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 724.02 g/mol, XLogP of 11.76, 37 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] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 53479696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).