(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H74NO11P — CID 156985879

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985879) has the molecular formula C46H74NO11P and a molecular weight of 848.07 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985879
• Molecular Formula: C46H74NO11P
• Molecular Weight: 848.07 g/mol
• Exact Mass: 847.50
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H74NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-35-41(48)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,20-23,27,29,31,34,41-43,48H,3-5,7,9-10,15-16,19,24-26,28,30,32-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,13-11-,14-12-,18-17-,22-20-,23-21-,29-27-,34-31+/t41?,42-,43+/m1/s1
• InChIKey: GEDKFRBKJOTAIT-PEWFRUOQSA-N
• XLogP: 10.25
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.07
LogP ≤ 5	10.25
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)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985879) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is GEDKFRBKJOTAIT-PEWFRUOQSA-N. The full InChI is InChI=1S/C46H74NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-35-41(48)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,20-23,27,29,31,34,41-43,48H,3-5,7,9-10,15-16,19,24-26,28,30,32-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,13-11-,14-12-,18-17-,22-20-,23-21-,29-27-,34-31+/t41?,42-,43+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 848.07 g/mol, XLogP of 10.25, 38 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)-2-[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).