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

C41H72NO11P — CID 156984379

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

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984379) has the molecular formula C41H72NO11P and a molecular weight of 786.00 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-pentadecanoyloxypropoxy]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-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984379
• Molecular Formula: C41H72NO11P
• Molecular Weight: 786.00 g/mol
• Exact Mass: 785.48
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]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)CCCCCCCCCCCCCC
• InChI: InChI=1S/C41H72NO11P/c1-3-5-7-9-11-12-13-14-15-19-24-28-32-40(45)53-37(34-51-54(48,49)52-35-38(42)41(46)47)33-50-39(44)31-27-23-20-16-18-22-26-30-36(43)29-25-21-17-10-8-6-4-2/h16-17,20-22,25-26,29,36-38,43H,3-15,18-19,23-24,27-28,30-35,42H2,1-2H3,(H,46,47)(H,48,49)/b20-16+,21-17-,26-22-,29-25-/t36-,37-,38+/m1/s1
• InChIKey: HJOQMHOIJWTUCY-QNLMEXTQSA-N
• XLogP: 9.19
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.00
LogP ≤ 5	9.19
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-pentadecanoyloxypropoxy]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-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984379) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]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-pentadecanoyloxypropoxy]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-pentadecanoyloxypropoxy]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)CCCCCCCCCCCCCC.

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-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is HJOQMHOIJWTUCY-QNLMEXTQSA-N. The full InChI is InChI=1S/C41H72NO11P/c1-3-5-7-9-11-12-13-14-15-19-24-28-32-40(45)53-37(34-51-54(48,49)52-35-38(42)41(46)47)33-50-39(44)31-27-23-20-16-18-22-26-30-36(43)29-25-21-17-10-8-6-4-2/h16-17,20-22,25-26,29,36-38,43H,3-15,18-19,23-24,27-28,30-35,42H2,1-2H3,(H,46,47)(H,48,49)/b20-16+,21-17-,26-22-,29-25-/t36-,37-,38+/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-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 786.00 g/mol, XLogP of 9.19, 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)-3-[(5E,8Z,11S,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoyl]oxy-2-pentadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).