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

C49H91O8P — CID 138154280

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

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate (PubChem CID 138154280) has the molecular formula C49H91O8P and a molecular weight of 839.23 g/mol. Its IUPAC name is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate
• PubChem CID: 138154280
• Molecular Formula: C49H91O8P
• Molecular Weight: 839.23 g/mol
• Exact Mass: 838.65
• IUPAC Name: [3-[hydroxy(methoxy)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)OC
• InChI: InChI=1S/C49H91O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,47H,4-6,8,10-12,14,16-18,20,22-46H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-
• InChIKey: FPDGJRNNMUDFRJ-COSYBTHASA-N
• XLogP: 15.57
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.23
LogP ≤ 5	15.57
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] pentacosanoate?

The IUPAC name of [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate (CID 138154280) is [3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate.

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

The canonical SMILES for [3-[hydroxy(methoxy)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)OC.

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

The InChIKey is FPDGJRNNMUDFRJ-COSYBTHASA-N. The full InChI is InChI=1S/C49H91O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-41-43-48(50)55-45-47(46-56-58(52,53)54-3)57-49(51)44-42-40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,19,21,47H,4-6,8,10-12,14,16-18,20,22-46H2,1-3H3,(H,52,53)/b9-7-,15-13-,21-19-.

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

[3-[hydroxy(methoxy)phosphoryl]oxy-2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxypropyl] pentacosanoate has a molecular weight of 839.23 g/mol, XLogP of 15.57, 45 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] pentacosanoate is sourced from PubChem (CID 138154280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).