[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

C45H79O8P — CID 138257152

About [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 138257152) has the molecular formula C45H79O8P and a molecular weight of 779.09 g/mol. Its IUPAC name is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 138257152
• Molecular Formula: C45H79O8P
• Molecular Weight: 779.09 g/mol
• Exact Mass: 778.55
• IUPAC Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C45H79O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50-3)53-45(47)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13-16,19-22,43H,4-6,8,10-12,17-18,23-42H2,1-3H3,(H,48,49)/b9-7-,15-13-,16-14-,21-19-,22-20-
• InChIKey: RWSKQKLGKOBQSH-PLCAWLAJSA-N
• XLogP: 13.56
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.09
LogP ≤ 5	13.56
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 [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate (CID 138257152) is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OC.

What is the InChIKey of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is RWSKQKLGKOBQSH-PLCAWLAJSA-N. The full InChI is InChI=1S/C45H79O8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50-3)53-45(47)40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h7,9,13-16,19-22,43H,4-6,8,10-12,17-18,23-42H2,1-3H3,(H,48,49)/b9-7-,15-13-,16-14-,21-19-,22-20-.

What are the key properties of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate?

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 779.09 g/mol, XLogP of 13.56, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 138257152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).