[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

C42H75O9P — CID 156971397

About [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate

[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (PubChem CID 156971397) has the molecular formula C42H75O9P and a molecular weight of 755.03 g/mol. Its IUPAC name is [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• PubChem CID: 156971397
• Molecular Formula: C42H75O9P
• Molecular Weight: 755.03 g/mol
• Exact Mass: 754.51
• IUPAC Name: [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H75O9P/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-32-39(43)33-30-35-41(44)49-36-40(37-50-52(46,47)48)51-42(45)34-29-26-23-20-17-14-11-13-15-18-21-24-27-31-38(2)3/h8-9,12,16,22,25,28,32,38-40,43H,4-7,10-11,13-15,17-21,23-24,26-27,29-31,33-37H2,1-3H3,(H2,46,47,48)/b9-8-,16-12-,25-22-,32-28+/t39-,40-/m1/s1
• InChIKey: UCJGCWMCWIPROZ-VUZLVIJPSA-N
• XLogP: 11.17
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.03
LogP ≤ 5	11.17
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)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate (CID 156971397) is [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

The InChIKey is UCJGCWMCWIPROZ-VUZLVIJPSA-N. The full InChI is InChI=1S/C42H75O9P/c1-4-5-6-7-8-9-10-12-16-19-22-25-28-32-39(43)33-30-35-41(44)49-36-40(37-50-52(46,47)48)51-42(45)34-29-26-23-20-17-14-11-13-15-18-21-24-27-31-38(2)3/h8-9,12,16,22,25,28,32,38-40,43H,4-7,10-11,13-15,17-21,23-24,26-27,29-31,33-37H2,1-3H3,(H2,46,47,48)/b9-8-,16-12-,25-22-,32-28+/t39-,40-/m1/s1.

What are the key properties of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate?

[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate has a molecular weight of 755.03 g/mol, XLogP of 11.17, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5S,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156971397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).