[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate

C51H89O8P — CID 138143002

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate (PubChem CID 138143002) has the molecular formula C51H89O8P and a molecular weight of 861.24 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate
• PubChem CID: 138143002
• Molecular Formula: C51H89O8P
• Molecular Weight: 861.24 g/mol
• Exact Mass: 860.63
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C51H89O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56-3)59-51(53)46-44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,27,30,34,36,40,42,49H,4-6,8,10-12,14,16-18,20,22-26,28-29,31-33,35,37-39,41,43-48H2,1-3H3,(H,54,55)/b9-7-,15-13-,21-19-,30-27-,36-34-,42-40-
• InChIKey: DGGQANRIONOICA-NMSHRUKYSA-N
• XLogP: 15.67
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.24
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate (CID 138143002) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

The InChIKey is DGGQANRIONOICA-NMSHRUKYSA-N. The full InChI is InChI=1S/C51H89O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-28-29-31-33-35-37-39-41-43-45-50(52)57-47-49(48-58-60(54,55)56-3)59-51(53)46-44-42-40-38-36-34-32-30-27-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,27,30,34,36,40,42,49H,4-6,8,10-12,14,16-18,20,22-26,28-29,31-33,35,37-39,41,43-48H2,1-3H3,(H,54,55)/b9-7-,15-13-,21-19-,30-27-,36-34-,42-40-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate has a molecular weight of 861.24 g/mol, XLogP of 15.67, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy(methoxy)phosphoryl]oxypropyl] pentacosanoate is sourced from PubChem (CID 138143002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).