(2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C48H82NO12P — CID 156986510

About (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986510) has the molecular formula C48H82NO12P and a molecular weight of 896.15 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986510
• Molecular Formula: C48H82NO12P
• Molecular Weight: 896.15 g/mol
• Exact Mass: 895.56
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C48H82NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-46(52)58-39-42(40-59-62(56,57)60-41-43(49)48(54)55)61-47(53)38-34-36-45(51)44(50)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,24,26,30,32,42-45,50-51H,3-5,7,9-10,15-16,19-23,25,27-29,31,33-41,49H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,13-11-,14-12-,18-17-,26-24-,32-30-/t42-,43+,44-,45-/m1/s1
• InChIKey: WHFHLUQVCRHINM-SOWFSWFKSA-N
• XLogP: 10.45
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.15
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986510) is (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is WHFHLUQVCRHINM-SOWFSWFKSA-N. The full InChI is InChI=1S/C48H82NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-37-46(52)58-39-42(40-59-62(56,57)60-41-43(49)48(54)55)61-47(53)38-34-36-45(51)44(50)35-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,24,26,30,32,42-45,50-51H,3-5,7,9-10,15-16,19-23,25,27-29,31,33-41,49H2,1-2H3,(H,54,55)(H,56,57)/b8-6-,13-11-,14-12-,18-17-,26-24-,32-30-/t42-,43+,44-,45-/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 896.15 g/mol, XLogP of 10.45, 42 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(5R,6R,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).