[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate

C51H97O10P — CID 138146389

About [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate (PubChem CID 138146389) has the molecular formula C51H97O10P and a molecular weight of 901.30 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 138146389
• Molecular Formula: C51H97O10P
• Molecular Weight: 901.30 g/mol
• Exact Mass: 900.68
• IUPAC Name: [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H97O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-51(55)61-49(45-53)47-59-62(56,57)58-46-48(44-52)60-50(54)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,48-49,52-53H,3-11,13,15-17,19,21-47H2,1-2H3,(H,56,57)/b14-12-,20-18-
• InChIKey: DQSDQLFZMNGWGN-MLWYYCKJSA-N
• XLogP: 14.51
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.30
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate (CID 138146389) is [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

The InChIKey is DQSDQLFZMNGWGN-MLWYYCKJSA-N. The full InChI is InChI=1S/C51H97O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-51(55)61-49(45-53)47-59-62(56,57)58-46-48(44-52)60-50(54)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,48-49,52-53H,3-11,13,15-17,19,21-47H2,1-2H3,(H,56,57)/b14-12-,20-18-.

What are the key properties of [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate?

[1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate has a molecular weight of 901.30 g/mol, XLogP of 14.51, 49 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[hydroxy-[3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 138146389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).