[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C42H75O9P — CID 156971407

About [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156971407) has the molecular formula C42H75O9P and a molecular weight of 755.03 g/mol. Its IUPAC name is [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156971407
• Molecular Formula: C42H75O9P
• Molecular Weight: 755.03 g/mol
• Exact Mass: 754.51
• IUPAC Name: [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H75O9P/c1-4-5-26-32-39(43)33-28-23-19-15-11-9-13-16-20-24-29-34-41(44)49-36-40(37-50-52(46,47)48)51-42(45)35-30-25-21-17-12-8-6-7-10-14-18-22-27-31-38(2)3/h9,11,16,19-20,23,28,33,38-40,43H,4-8,10,12-15,17-18,21-22,24-27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b11-9-,20-16-,23-19-,33-28+/t39-,40-/m1/s1
• InChIKey: AJBKPYAQTBUOHI-NPEOLMGDSA-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] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156971407) is [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\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] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is AJBKPYAQTBUOHI-NPEOLMGDSA-N. The full InChI is InChI=1S/C42H75O9P/c1-4-5-26-32-39(43)33-28-23-19-15-11-9-13-16-20-24-29-34-41(44)49-36-40(37-50-52(46,47)48)51-42(45)35-30-25-21-17-12-8-6-7-10-14-18-22-27-31-38(2)3/h9,11,16,19-20,23,28,33,38-40,43H,4-8,10,12-15,17-18,21-22,24-27,29-32,34-37H2,1-3H3,(H2,46,47,48)/b11-9-,20-16-,23-19-,33-28+/t39-,40-/m1/s1.

What are the key properties of [(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-2-(17-methyloctadecanoyloxy)-3-phosphonooxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-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] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156971407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).