[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C45H78NO9P — CID 156964523

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 156964523) has the molecular formula C45H78NO9P and a molecular weight of 808.09 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 156964523
• Molecular Formula: C45H78NO9P
• Molecular Weight: 808.09 g/mol
• Exact Mass: 807.54
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-22-25-29-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)36-32-28-24-21-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,18-19,23-24,26-28,30-31,35,42-43,47H,3-5,7,9-17,20-22,25,29,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,19-18-,27-23-,28-24-,30-26-,35-31+/t42?,43-/m1/s1
• InChIKey: OYDJMFMIMRUSLA-UOAWZMIZSA-N
• XLogP: 11.24
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.09
LogP ≤ 5	11.24
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-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 156964523) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is OYDJMFMIMRUSLA-UOAWZMIZSA-N. The full InChI is InChI=1S/C45H78NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-22-25-29-33-37-45(49)55-43(41-54-56(50,51)53-39-38-46)40-52-44(48)36-32-28-24-21-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,18-19,23-24,26-28,30-31,35,42-43,47H,3-5,7,9-17,20-22,25,29,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,19-18-,27-23-,28-24-,30-26-,35-31+/t42?,43-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 808.09 g/mol, XLogP of 11.24, 39 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-octadecanoyloxypropyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 156964523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).