[(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate

C39H69O11P — CID 91544825

About [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate

[(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate (PubChem CID 91544825) has the molecular formula C39H69O11P and a molecular weight of 744.94 g/mol. Its IUPAC name is [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate
• PubChem CID: 91544825
• Molecular Formula: C39H69O11P
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.46
• IUPAC Name: [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate
• SMILES: CCCCC=CCCCCC=CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@H](O)CO)OC(=O)CCCC=CCCCCC=CCCCC
• InChI: InChI=1S/C39H69O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(43)47-32-35(33-48-51(45,46)49-34-37(42)36(41)31-40)50-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,21-24,35-37,40-42H,3-8,13-20,25-34H2,1-2H3,(H,45,46)/t35-,36-,37-/m1/s1
• InChIKey: BIUICZCWLFTBAE-KESADLGGSA-N
• XLogP: 8.36
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate?

The IUPAC name of [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate (CID 91544825) is [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate.

What is the SMILES notation for [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate?

The canonical SMILES for [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate is CCCCC=CCCCCC=CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@H](O)CO)OC(=O)CCCC=CCCCCC=CCCCC.

What is the InChIKey of [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate?

The InChIKey is BIUICZCWLFTBAE-KESADLGGSA-N. The full InChI is InChI=1S/C39H69O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(43)47-32-35(33-48-51(45,46)49-34-37(42)36(41)31-40)50-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,21-24,35-37,40-42H,3-8,13-20,25-34H2,1-2H3,(H,45,46)/t35-,36-,37-/m1/s1.

What are the key properties of [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate?

[(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate has a molecular weight of 744.94 g/mol, XLogP of 8.36, 35 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadeca-5,11-dienoyloxy-3-[hydroxy-[(2R,3R)-2,3,4-trihydroxybutoxy]phosphoryl]oxypropyl] hexadeca-5,11-dienoate is sourced from PubChem (CID 91544825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).