[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C40H67O10P — CID 156966582

About [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156966582) has the molecular formula C40H67O10P and a molecular weight of 738.94 g/mol. Its IUPAC name is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 156966582
• Molecular Formula: C40H67O10P
• Molecular Weight: 738.94 g/mol
• Exact Mass: 738.45
• IUPAC Name: [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C40H67O10P/c1-3-5-7-8-9-10-11-12-13-17-20-26-32-39(43)48-34-38(35-49-51(45,46)47)50-40(44)33-27-21-25-31-37(42)30-24-19-16-14-15-18-23-29-36(41)28-22-6-4-2/h6,15-16,18-19,22-25,29-31,36-38,41-42H,3-5,7-14,17,20-21,26-28,32-35H2,1-2H3,(H2,45,46,47)/b18-15-,19-16-,22-6-,29-23+,30-24+,31-25-/t36-,37-,38+/m0/s1
• InChIKey: FUMPTWASKLJFKC-MAOFHUAWSA-N
• XLogP: 9.06
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.94
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156966582) is [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is FUMPTWASKLJFKC-MAOFHUAWSA-N. The full InChI is InChI=1S/C40H67O10P/c1-3-5-7-8-9-10-11-12-13-17-20-26-32-39(43)48-34-38(35-49-51(45,46)47)50-40(44)33-27-21-25-31-37(42)30-24-19-16-14-15-18-23-29-36(41)28-22-6-4-2/h6,15-16,18-19,22-25,29-31,36-38,41-42H,3-5,7-14,17,20-21,26-28,32-35H2,1-2H3,(H2,45,46,47)/b18-15-,19-16-,22-6-,29-23+,30-24+,31-25-/t36-,37-,38+/m0/s1.

What are the key properties of [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 738.94 g/mol, XLogP of 9.06, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-pentadecanoyloxy-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 156966582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).