[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C39H67O10P — CID 156966795

About [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156966795) has the molecular formula C39H67O10P and a molecular weight of 726.93 g/mol. Its IUPAC name is [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156966795
• Molecular Formula: C39H67O10P
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.45
• IUPAC Name: [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C39H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(42)47-33-35(34-48-50(44,45)46)49-39(43)32-28-30-37(41)36(40)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,35-37,40-41H,3-5,7,9-11,16-17,19,21-23,25,27-34H2,1-2H3,(H2,44,45,46)/b8-6-,14-12-,15-13-,20-18-,26-24-/t35-,36-,37-/m1/s1
• InChIKey: HMPXJDPWSDLBSI-MFQKFIBWSA-N
• XLogP: 8.90
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	8.90
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156966795) is [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is HMPXJDPWSDLBSI-MFQKFIBWSA-N. The full InChI is InChI=1S/C39H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(42)47-33-35(34-48-50(44,45)46)49-39(43)32-28-30-37(41)36(40)29-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18,20,24,26,35-37,40-41H,3-5,7,9-11,16-17,19,21-23,25,27-34H2,1-2H3,(H2,44,45,46)/b8-6-,14-12-,15-13-,20-18-,26-24-/t35-,36-,37-/m1/s1.

What are the key properties of [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 726.93 g/mol, XLogP of 8.90, 33 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropan-2-yl] (5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156966795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).