[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C39H65O10P — CID 156966375

About [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156966375) has the molecular formula C39H65O10P and a molecular weight of 724.91 g/mol. Its IUPAC name is [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 156966375
• Molecular Formula: C39H65O10P
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.43
• IUPAC Name: [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C39H65O10P/c1-3-5-7-8-9-10-11-12-16-19-25-32-39(43)49-37(34-48-50(44,45)46)33-47-38(42)31-26-20-24-30-36(41)29-23-18-15-13-14-17-22-28-35(40)27-21-6-4-2/h6,14-15,17-18,21-24,28-30,35-37,40-41H,3-5,7-13,16,19-20,25-27,31-34H2,1-2H3,(H2,44,45,46)/b17-14-,18-15-,21-6-,28-22+,29-23+,30-24-/t35-,36-,37-/m1/s1
• InChIKey: WMKZMHLGAPYEKY-XPLDJBMGSA-N
• XLogP: 8.67
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	8.67
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)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156966375) is [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

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

The canonical SMILES for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,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)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC.

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

The InChIKey is WMKZMHLGAPYEKY-XPLDJBMGSA-N. The full InChI is InChI=1S/C39H65O10P/c1-3-5-7-8-9-10-11-12-16-19-25-32-39(43)49-37(34-48-50(44,45)46)33-47-38(42)31-26-20-24-30-36(41)29-23-18-15-13-14-17-22-28-35(40)27-21-6-4-2/h6,14-15,17-18,21-24,28-30,35-37,40-41H,3-5,7-13,16,19-20,25-27,31-34H2,1-2H3,(H2,44,45,46)/b17-14-,18-15-,21-6-,28-22+,29-23+,30-24-/t35-,36-,37-/m1/s1.

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

[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 724.91 g/mol, XLogP of 8.67, 32 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 156966375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).