[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate

C47H85O9P — CID 156969626

About [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate

[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate (PubChem CID 156969626) has the molecular formula C47H85O9P and a molecular weight of 825.16 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate
• PubChem CID: 156969626
• Molecular Formula: C47H85O9P
• Molecular Weight: 825.16 g/mol
• Exact Mass: 824.59
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H85O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-36-40-47(49)55-43(42-54-57(50,51)52)41-53-46(48)39-35-31-28-25-23-22-24-27-30-34-38-45-44(56-45)37-33-6-4-2/h22,24-25,28,30,34,43-45H,3-21,23,26-27,29,31-33,35-42H2,1-2H3,(H2,50,51,52)/b24-22-,28-25-,34-30-/t43-,44?,45?/m1/s1
• InChIKey: FTATZZQMMHXLNA-YMZBVIMISA-N
• XLogP: 13.51
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.16
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	2
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate (CID 156969626) is [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate?

The InChIKey is FTATZZQMMHXLNA-YMZBVIMISA-N. The full InChI is InChI=1S/C47H85O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-29-32-36-40-47(49)55-43(42-54-57(50,51)52)41-53-46(48)39-35-31-28-25-23-22-24-27-30-34-38-45-44(56-45)37-33-6-4-2/h22,24-25,28,30,34,43-45H,3-21,23,26-27,29,31-33,35-42H2,1-2H3,(H2,50,51,52)/b24-22-,28-25-,34-30-/t43-,44?,45?/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate?

[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate has a molecular weight of 825.16 g/mol, XLogP of 13.51, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 156969626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).