[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C43H67O9P — CID 156967529

About [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 156967529) has the molecular formula C43H67O9P and a molecular weight of 758.97 g/mol. Its IUPAC name is [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 156967529
• Molecular Formula: C43H67O9P
• Molecular Weight: 758.97 g/mol
• Exact Mass: 758.45
• IUPAC Name: [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H67O9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-42(45)50-38-41(39-51-53(47,48)49)52-43(46)37-33-29-25-22-19-18-20-23-27-31-35-40(44)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-19,21,23,25-27,29-31,35,40-41,44H,3-5,7,9-10,13,16,20,22,24,28,32-34,36-39H2,1-2H3,(H2,47,48,49)/b8-6-,12-11-,15-14-,19-18-,21-17-,27-23-,29-25-,30-26-,35-31+/t40?,41-/m1/s1
• InChIKey: LKXIYOAYEVFSCS-UCBZTRAUSA-N
• XLogP: 10.59
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.97
LogP ≤ 5	10.59
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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 156967529) is [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-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)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is LKXIYOAYEVFSCS-UCBZTRAUSA-N. The full InChI is InChI=1S/C43H67O9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-42(45)50-38-41(39-51-53(47,48)49)52-43(46)37-33-29-25-22-19-18-20-23-27-31-35-40(44)34-30-26-10-8-6-4-2/h6,8,11-12,14-15,17-19,21,23,25-27,29-31,35,40-41,44H,3-5,7,9-10,13,16,20,22,24,28,32-34,36-39H2,1-2H3,(H2,47,48,49)/b8-6-,12-11-,15-14-,19-18-,21-17-,27-23-,29-25-,30-26-,35-31+/t40?,41-/m1/s1.

What are the key properties of [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 758.97 g/mol, XLogP of 10.59, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 156967529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).