[(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C42H71O10P — CID 156967901

About [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156967901) has the molecular formula C42H71O10P and a molecular weight of 766.99 g/mol. Its IUPAC name is [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156967901
• Molecular Formula: C42H71O10P
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.48
• IUPAC Name: [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C42H71O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-34-42(46)52-40(37-51-53(47,48)49)36-50-41(45)35-29-33-39(44)32-27-24-23-26-31-38(43)30-25-21-10-8-6-4-2/h11-12,14-15,21,23-27,31-32,38-40,43-44H,3-10,13,16-20,22,28-30,33-37H2,1-2H3,(H2,47,48,49)/b12-11-,15-14-,24-23+,25-21-,31-26+,32-27-/t38-,39-,40-/m1/s1
• InChIKey: JAIDNRLBXNOHFN-MJGBTXBBSA-N
• XLogP: 9.84
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	9.84
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)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156967901) is [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O[C@H](COC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is JAIDNRLBXNOHFN-MJGBTXBBSA-N. The full InChI is InChI=1S/C42H71O10P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-28-34-42(46)52-40(37-51-53(47,48)49)36-50-41(45)35-29-33-39(44)32-27-24-23-26-31-38(43)30-25-21-10-8-6-4-2/h11-12,14-15,21,23-27,31-32,38-40,43-44H,3-10,13,16-20,22,28-30,33-37H2,1-2H3,(H2,47,48,49)/b12-11-,15-14-,24-23+,25-21-,31-26+,32-27-/t38-,39-,40-/m1/s1.

What are the key properties of [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 766.99 g/mol, XLogP of 9.84, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(10Z,13Z)-nonadeca-10,13-dienoyl]oxy-3-phosphonooxypropyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156967901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).