[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C40H67O9P — CID 156966594

About [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 156966594) has the molecular formula C40H67O9P and a molecular weight of 722.94 g/mol. Its IUPAC name is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 156966594
• Molecular Formula: C40H67O9P
• Molecular Weight: 722.94 g/mol
• Exact Mass: 722.45
• IUPAC Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C40H67O9P/c1-3-5-7-9-11-12-13-14-18-21-25-29-33-39(42)47-35-38(36-48-50(44,45)46)49-40(43)34-30-26-22-19-16-15-17-20-24-28-32-37(41)31-27-23-10-8-6-4-2/h6,8,15-16,20,22-24,26-28,32,37-38,41H,3-5,7,9-14,17-19,21,25,29-31,33-36H2,1-2H3,(H2,44,45,46)/b8-6-,16-15-,24-20-,26-22-,27-23-,32-28+/t37?,38-/m1/s1
• InChIKey: BUBUPSSXYDPUOZ-WTWULREHSA-N
• XLogP: 10.09
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.94
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 156966594) is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is BUBUPSSXYDPUOZ-WTWULREHSA-N. The full InChI is InChI=1S/C40H67O9P/c1-3-5-7-9-11-12-13-14-18-21-25-29-33-39(42)47-35-38(36-48-50(44,45)46)49-40(43)34-30-26-22-19-16-15-17-20-24-28-32-37(41)31-27-23-10-8-6-4-2/h6,8,15-16,20,22-24,26-28,32,37-38,41H,3-5,7,9-14,17-19,21,25,29-31,33-36H2,1-2H3,(H2,44,45,46)/b8-6-,16-15-,24-20-,26-22-,27-23-,32-28+/t37?,38-/m1/s1.

What are the key properties of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 722.94 g/mol, XLogP of 10.09, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 156966594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).