[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C46H80NO8P — CID 131820521

About [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 131820521) has the molecular formula C46H80NO8P and a molecular weight of 806.12 g/mol. Its IUPAC name is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 131820521
• Molecular Formula: C46H80NO8P
• Molecular Weight: 806.12 g/mol
• Exact Mass: 805.56
• IUPAC Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C46H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,24-27,31,33,44,47H,4-11,13,15-17,22-23,28-30,32,34-43H2,1-3H3,(H,50,51)/b14-12-,20-18-,21-19-,26-24-,27-25-,33-31-
• InChIKey: ZQVVKDQWAJRLRA-CLCQIJKXSA-N
• XLogP: 12.53
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.12
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 131820521) is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is ZQVVKDQWAJRLRA-CLCQIJKXSA-N. The full InChI is InChI=1S/C46H80NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,24-27,31,33,44,47H,4-11,13,15-17,22-23,28-30,32,34-43H2,1-3H3,(H,50,51)/b14-12-,20-18-,21-19-,26-24-,27-25-,33-31-.

What are the key properties of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 806.12 g/mol, XLogP of 12.53, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 131820521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).