(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H84NO13P — CID 156986531

About (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986531) has the molecular formula C48H84NO13P and a molecular weight of 914.17 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986531
• Molecular Formula: C48H84NO13P
• Molecular Weight: 914.17 g/mol
• Exact Mass: 913.57
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C48H84NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-47(54)62-40(37-60-63(57,58)61-38-43(49)48(55)56)36-59-46(53)31-27-24-23-26-30-41-42(45(52)35-44(41)51)34-33-39(50)29-25-6-4-2/h9-10,12-13,33-34,39-44,50-51H,3-8,11,14-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b10-9-,13-12-,34-33+/t39-,40+,41+,42+,43-,44-/m0/s1
• InChIKey: XORMKTZSAYMDAB-HVXORTQCSA-N
• XLogP: 9.76
• TPSA: 229.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 41
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.17
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986531) is (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XORMKTZSAYMDAB-HVXORTQCSA-N. The full InChI is InChI=1S/C48H84NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-32-47(54)62-40(37-60-63(57,58)61-38-43(49)48(55)56)36-59-46(53)31-27-24-23-26-30-41-42(45(52)35-44(41)51)34-33-39(50)29-25-6-4-2/h9-10,12-13,33-34,39-44,50-51H,3-8,11,14-32,35-38,49H2,1-2H3,(H,55,56)(H,57,58)/b10-9-,13-12-,34-33+/t39-,40+,41+,42+,43-,44-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 914.17 g/mol, XLogP of 9.76, 41 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).