(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

C44H76NO11P — CID 156984733

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984733) has the molecular formula C44H76NO11P and a molecular weight of 826.06 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984733
• Molecular Formula: C44H76NO11P
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.52
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C(O)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)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-19-22-25-28-31-35-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)34-30-27-24-21-18-16-15-17-20-23-26-29-33-39(46)32-6-4-2/h6,15-16,20-21,23-24,26,29,32,39-41,46H,3-5,7-14,17-19,22,25,27-28,30-31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b16-15-,23-20-,24-21-,29-26+,32-6-/t39?,40-,41+/m1/s1
• InChIKey: ROBWUPHXSPWHLB-RYHTXZSVSA-N
• XLogP: 10.14
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	10.14
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-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid (CID 156984733) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C(O)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)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is ROBWUPHXSPWHLB-RYHTXZSVSA-N. The full InChI is InChI=1S/C44H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-19-22-25-28-31-35-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)34-30-27-24-21-18-16-15-17-20-23-26-29-33-39(46)32-6-4-2/h6,15-16,20-21,23-24,26,29,32,39-41,46H,3-5,7-14,17-19,22,25,27-28,30-31,33-38,45H2,1-2H3,(H,49,50)(H,51,52)/b16-15-,23-20-,24-21-,29-26+,32-6-/t39?,40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 826.06 g/mol, XLogP of 10.14, 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-[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]oxy-2-octadecanoyloxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).