[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C48H82NO8P — CID 131820501

About [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 131820501) has the molecular formula C48H82NO8P and a molecular weight of 832.16 g/mol. Its IUPAC name is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 131820501
• Molecular Formula: C48H82NO8P
• Molecular Weight: 832.16 g/mol
• Exact Mass: 831.58
• IUPAC Name: [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCNC
• InChI: InChI=1S/C48H82NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,23,25-26,28-29,31-32,34,46,49H,4-11,13,15-17,22,24,27,30,33,35-45H2,1-3H3,(H,52,53)/b14-12-,20-18-,21-19-,25-23-,28-26-,31-29-,34-32-
• InChIKey: JZSVMMFFSVYWEO-SBHJIODESA-N
• XLogP: 13.09
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.16
LogP ≤ 5	13.09
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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 131820501) is [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCNC.

What is the InChIKey of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is JZSVMMFFSVYWEO-SBHJIODESA-N. The full InChI is InChI=1S/C48H82NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12,14,18-21,23,25-26,28-29,31-32,34,46,49H,4-11,13,15-17,22,24,27,30,33,35-45H2,1-3H3,(H,52,53)/b14-12-,20-18-,21-19-,25-23-,28-26-,31-29-,34-32-.

What are the key properties of [1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 832.16 g/mol, XLogP of 13.09, 41 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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 131820501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).