[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate

C51H95O10P — CID 138117258

About [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate (PubChem CID 138117258) has the molecular formula C51H95O10P and a molecular weight of 899.28 g/mol. Its IUPAC name is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate
• PubChem CID: 138117258
• Molecular Formula: C51H95O10P
• Molecular Weight: 899.28 g/mol
• Exact Mass: 898.67
• IUPAC Name: [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
• InChI: InChI=1S/C51H95O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-50(54)58-46-49(47-60-62(56,57)59-45-48(53)44-52)61-51(55)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,48-49,52-53H,3-5,7,9-11,13,15-17,19,21-47H2,1-2H3,(H,56,57)/b8-6-,14-12-,20-18-
• InChIKey: AEKFBWVKIVVFPE-HLMRNWPHSA-N
• XLogP: 14.29
• TPSA: 148.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.28
LogP ≤ 5	14.29
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 [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate?

The IUPAC name of [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate (CID 138117258) is [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate.

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

The canonical SMILES for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.

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

The InChIKey is AEKFBWVKIVVFPE-HLMRNWPHSA-N. The full InChI is InChI=1S/C51H95O10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-50(54)58-46-49(47-60-62(56,57)59-45-48(53)44-52)61-51(55)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,48-49,52-53H,3-5,7,9-11,13,15-17,19,21-47H2,1-2H3,(H,56,57)/b8-6-,14-12-,20-18-.

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

[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate has a molecular weight of 899.28 g/mol, XLogP of 14.29, 48 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate is sourced from PubChem (CID 138117258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).