2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C44H80NO11P — CID 138121679

About 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138121679) has the molecular formula C44H80NO11P and a molecular weight of 830.09 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138121679
• Molecular Formula: C44H80NO11P
• Molecular Weight: 830.09 g/mol
• Exact Mass: 829.55
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC/C=C\C/C=C\C=C/C(O)CCCCCCCC
• InChI: InChI=1S/C44H80NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-31-27-23-20-19-21-25-29-33-39(46)32-28-24-10-8-6-4-2/h20-21,23,25,29,33,39-41,46H,3-19,22,24,26-28,30-32,34-38,45H2,1-2H3,(H,49,50)(H,51,52)/b23-20-,25-21-,33-29-
• InChIKey: ASLREEXMCZOSTP-HBXSHRTESA-N
• XLogP: 10.59
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.09
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 138121679) is 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC/C=C\C/C=C\C=C/C(O)CCCCCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is ASLREEXMCZOSTP-HBXSHRTESA-N. The full InChI is InChI=1S/C44H80NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-22-26-30-34-42(47)53-36-40(37-54-57(51,52)55-38-41(45)44(49)50)56-43(48)35-31-27-23-20-19-21-25-29-33-39(46)32-28-24-10-8-6-4-2/h20-21,23,25,29,33,39-41,46H,3-19,22,24,26-28,30-32,34-38,45H2,1-2H3,(H,49,50)(H,51,52)/b23-20-,25-21-,33-29-.

What are the key properties of 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 830.09 g/mol, XLogP of 10.59, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(5Z,8Z,10Z)-12-hydroxyicosa-5,8,10-trienoyl]oxy-3-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138121679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).