[(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C40H71O9P — CID 156970375

About [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 156970375) has the molecular formula C40H71O9P and a molecular weight of 726.97 g/mol. Its IUPAC name is [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 156970375
• Molecular Formula: C40H71O9P
• Molecular Weight: 726.97 g/mol
• Exact Mass: 726.48
• IUPAC Name: [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)O
• InChI: InChI=1S/C40H71O9P/c1-4-6-7-8-14-20-25-30-37(41)31-26-21-16-13-18-23-28-33-40(43)49-38(35-48-50(44,45)46)34-47-39(42)32-27-22-17-12-10-9-11-15-19-24-29-36(3)5-2/h13-14,18,20-21,25-26,30,36-38,41H,4-12,15-17,19,22-24,27-29,31-35H2,1-3H3,(H2,44,45,46)/b18-13+,20-14-,26-21-,30-25-/t36?,37-,38+/m0/s1
• InChIKey: QSAUAAWXCZPBKG-OCKUAUTLSA-N
• XLogP: 10.39
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.97
LogP ≤ 5	10.39
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-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 156970375) is [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The canonical SMILES for [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is QSAUAAWXCZPBKG-OCKUAUTLSA-N. The full InChI is InChI=1S/C40H71O9P/c1-4-6-7-8-14-20-25-30-37(41)31-26-21-16-13-18-23-28-33-40(43)49-38(35-48-50(44,45)46)34-47-39(42)32-27-22-17-12-10-9-11-15-19-24-29-36(3)5-2/h13-14,18,20-21,25-26,30,36-38,41H,4-12,15-17,19,22-24,27-29,31-35H2,1-3H3,(H2,44,45,46)/b18-13+,20-14-,26-21-,30-25-/t36?,37-,38+/m0/s1.

What are the key properties of [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 726.97 g/mol, XLogP of 10.39, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(14-methylhexadecanoyloxy)-3-phosphonooxypropan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 156970375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).