(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H76NO11P — CID 156985834

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985834) has the molecular formula C46H76NO11P and a molecular weight of 850.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985834
• Molecular Formula: C46H76NO11P
• Molecular Weight: 850.08 g/mol
• Exact Mass: 849.52
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C46H76NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-29-33-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-32-28-25-21-23-27-31-35-41(48)34-30-26-22-10-8-6-4-2/h11-12,14-15,17-18,21-22,25-27,30-31,34,41-43,48H,3-10,13,16,19-20,23-24,28-29,32-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b12-11-,15-14-,18-17-,25-21+,26-22-,31-27-,34-30-/t41-,42-,43+/m1/s1
• InChIKey: WRILKFRCRZBVIB-GAAWXDEGSA-N
• XLogP: 10.47
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.08
LogP ≤ 5	10.47
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 (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985834) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCC/C=C\C=C/[C@@H](O)C/C=C\C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is WRILKFRCRZBVIB-GAAWXDEGSA-N. The full InChI is InChI=1S/C46H76NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-29-33-37-45(50)58-42(39-56-59(53,54)57-40-43(47)46(51)52)38-55-44(49)36-32-28-25-21-23-27-31-35-41(48)34-30-26-22-10-8-6-4-2/h11-12,14-15,17-18,21-22,25-27,30-31,34,41-43,48H,3-10,13,16,19-20,23-24,28-29,32-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b12-11-,15-14-,18-17-,25-21+,26-22-,31-27-,34-30-/t41-,42-,43+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 850.08 g/mol, XLogP of 10.47, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).