[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C47H78NO9P — CID 156987381

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156987381) has the molecular formula C47H78NO9P and a molecular weight of 832.11 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156987381
• Molecular Formula: C47H78NO9P
• Molecular Weight: 832.11 g/mol
• Exact Mass: 831.54
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H78NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-47(50)56-43(42-55-58(51,52)54-40-39-48)41-53-46(49)38-34-36-45-44(57-45)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,30,32,43-45H,3-10,15-16,19,22,27-29,31,33-42,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-30-/t43-,44?,45?/m1/s1
• InChIKey: XAWUAPKAKPKQRG-JQMMCNGASA-N
• XLogP: 11.82
• TPSA: 146.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.11
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156987381) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC1OC1C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is XAWUAPKAKPKQRG-JQMMCNGASA-N. The full InChI is InChI=1S/C47H78NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-47(50)56-43(42-55-58(51,52)54-40-39-48)41-53-46(49)38-34-36-45-44(57-45)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h11-14,17-18,20-21,23-26,30,32,43-45H,3-10,15-16,19,22,27-29,31,33-42,48H2,1-2H3,(H,51,52)/b13-11-,14-12-,18-17-,21-20-,25-23-,26-24-,32-30-/t43-,44?,45?/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 832.11 g/mol, XLogP of 11.82, 39 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[4-[3-[(2Z,5Z,8Z)-tetradeca-2,5,8-trienyl]oxiran-2-yl]butanoyloxy]propan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156987381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).