(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H76NO11P — CID 156984895

About (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156984895) 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,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156984895
• 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,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C44H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-17-21-24-27-31-35-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)34-30-26-23-20-18-15-16-19-22-25-29-33-39(46)32-28-6-4-2/h12-13,15-16,20,22-23,25,29,33,39-41,46H,3-11,14,17-19,21,24,26-28,30-32,34-38,45H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,16-15-,23-20-,25-22-,33-29+/t39-,40-,41+/m1/s1
• InChIKey: RWBHEUSMEKTCRM-XPQAHBNTSA-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,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156984895) is (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\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-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is RWBHEUSMEKTCRM-XPQAHBNTSA-N. The full InChI is InChI=1S/C44H76NO11P/c1-3-5-7-8-9-10-11-12-13-14-17-21-24-27-31-35-43(48)56-40(37-54-57(51,52)55-38-41(45)44(49)50)36-53-42(47)34-30-26-23-20-18-15-16-19-22-25-29-33-39(46)32-28-6-4-2/h12-13,15-16,20,22-23,25,29,33,39-41,46H,3-11,14,17-19,21,24,26-28,30-32,34-38,45H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,16-15-,23-20-,25-22-,33-29+/t39-,40-,41+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-3-[(5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]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,15R)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156984895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).