[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

C47H82NO9P — CID 156965247

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (PubChem CID 156965247) has the molecular formula C47H82NO9P and a molecular weight of 836.14 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• PubChem CID: 156965247
• Molecular Formula: C47H82NO9P
• Molecular Weight: 836.14 g/mol
• Exact Mass: 835.57
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(51)57-45(43-56-58(52,53)55-41-40-48)42-54-46(50)39-38-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,34,36,44-45,49H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33,35,37-43,48H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-,26-24-,32-30-,36-34-/t44?,45-/m1/s1
• InChIKey: JAKSGCMWZWWPHG-ZMEZPTJQSA-N
• XLogP: 12.02
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.14
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	3
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate (CID 156965247) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

The InChIKey is JAKSGCMWZWWPHG-ZMEZPTJQSA-N. The full InChI is InChI=1S/C47H82NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-47(51)57-45(43-56-58(52,53)55-41-40-48)42-54-46(50)39-38-44(49)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,34,36,44-45,49H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33,35,37-43,48H2,1-2H3,(H,52,53)/b8-6-,14-12-,20-18-,26-24-,32-30-,36-34-/t44?,45-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate has a molecular weight of 836.14 g/mol, XLogP of 12.02, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-icosanoyloxypropyl] (5Z,7Z,10Z,13Z,16Z,19Z)-4-hydroxydocosa-5,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156965247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).