[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate

C48H90O14P2 — CID 156979328

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate (PubChem CID 156979328) has the molecular formula C48H90O14P2 and a molecular weight of 953.18 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate
• PubChem CID: 156979328
• Molecular Formula: C48H90O14P2
• Molecular Weight: 953.18 g/mol
• Exact Mass: 952.58
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate
• SMILES: CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C48H90O14P2/c1-4-5-6-7-20-25-30-35-44(49)36-31-26-23-28-33-38-48(52)62-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)41-58-47(51)37-32-27-22-19-17-15-13-11-9-8-10-12-14-16-18-21-24-29-34-43(2)3/h20,25,30,35,43,45-46,50H,4-19,21-24,26-29,31-34,36-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b25-20-,35-30+/t45-,46+/m0/s1
• InChIKey: PFJYQYILRAQGQK-WWDKQJJASA-N
• XLogP: 12.50
• TPSA: 212.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.18
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate (CID 156979328) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate?

The InChIKey is PFJYQYILRAQGQK-WWDKQJJASA-N. The full InChI is InChI=1S/C48H90O14P2/c1-4-5-6-7-20-25-30-35-44(49)36-31-26-23-28-33-38-48(52)62-46(42-61-64(56,57)60-40-45(50)39-59-63(53,54)55)41-58-47(51)37-32-27-22-19-17-15-13-11-9-8-10-12-14-16-18-21-24-29-34-43(2)3/h20,25,30,35,43,45-46,50H,4-19,21-24,26-29,31-34,36-42H2,1-3H3,(H,56,57)(H2,53,54,55)/b25-20-,35-30+/t45-,46+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate has a molecular weight of 953.18 g/mol, XLogP of 12.50, 47 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 156979328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).