[(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C41H69O10P — CID 156971147

About [(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 156971147) has the molecular formula C41H69O10P and a molecular weight of 752.97 g/mol. Its IUPAC name is [(2R)-1-(14-methylpentadecanoyloxy)-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-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 156971147
• Molecular Formula: C41H69O10P
• Molecular Weight: 752.97 g/mol
• Exact Mass: 752.46
• IUPAC Name: [(2R)-1-(14-methylpentadecanoyloxy)-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)CCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C41H69O10P/c1-4-5-20-28-37(42)29-22-16-12-10-13-17-23-30-38(43)31-24-19-26-33-41(45)51-39(35-50-52(46,47)48)34-49-40(44)32-25-18-14-9-7-6-8-11-15-21-27-36(2)3/h5,12-13,16-17,20,22-24,29-31,36-39,42-43H,4,6-11,14-15,18-19,21,25-28,32-35H2,1-3H3,(H2,46,47,48)/b16-12-,17-13-,20-5-,29-22+,30-23+,31-24-/t37-,38-,39+/m0/s1
• InChIKey: OJCYTCGVLJEOHV-JEPPSKFPSA-N
• XLogP: 9.31
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.97
LogP ≤ 5	9.31
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-(14-methylpentadecanoyloxy)-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-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 156971147) is [(2R)-1-(14-methylpentadecanoyloxy)-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-(14-methylpentadecanoyloxy)-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-(14-methylpentadecanoyloxy)-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)CCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(14-methylpentadecanoyloxy)-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 OJCYTCGVLJEOHV-JEPPSKFPSA-N. The full InChI is InChI=1S/C41H69O10P/c1-4-5-20-28-37(42)29-22-16-12-10-13-17-23-30-38(43)31-24-19-26-33-41(45)51-39(35-50-52(46,47)48)34-49-40(44)32-25-18-14-9-7-6-8-11-15-21-27-36(2)3/h5,12-13,16-17,20,22-24,29-31,36-39,42-43H,4,6-11,14-15,18-19,21,25-28,32-35H2,1-3H3,(H2,46,47,48)/b16-12-,17-13-,20-5-,29-22+,30-23+,31-24-/t37-,38-,39+/m0/s1.

What are the key properties of [(2R)-1-(14-methylpentadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2R)-1-(14-methylpentadecanoyloxy)-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 752.97 g/mol, XLogP of 9.31, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(14-methylpentadecanoyloxy)-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 156971147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).