(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C46H72NO11P — CID 156986143

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156986143) has the molecular formula C46H72NO11P and a molecular weight of 846.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156986143
• Molecular Formula: C46H72NO11P
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.48
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C46H72NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-29-25-22-21-23-27-31-35-41(48)34-30-26-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22-27,30-31,35,41-43,48H,3-4,6,8-10,13,16,19,21,28-29,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,12-11-,15-14-,18-17-,24-20-,25-22-,27-23-,30-26-,35-31+/t41-,42+,43-/m0/s1
• InChIKey: HNDJDSDTSYYCFZ-IXRHJJGASA-N
• XLogP: 10.03
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	10.03
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-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156986143) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is HNDJDSDTSYYCFZ-IXRHJJGASA-N. The full InChI is InChI=1S/C46H72NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-29-25-22-21-23-27-31-35-41(48)34-30-26-10-8-6-4-2/h5,7,11-12,14-15,17-18,20,22-27,30-31,35,41-43,48H,3-4,6,8-10,13,16,19,21,28-29,32-34,36-40,47H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,12-11-,15-14-,18-17-,24-20-,25-22-,27-23-,30-26-,35-31+/t41-,42+,43-/m0/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 846.05 g/mol, XLogP of 10.03, 37 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-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).