(2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H76NO12P — CID 156985850

About (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156985850) has the molecular formula C46H76NO12P and a molecular weight of 866.08 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156985850
• Molecular Formula: C46H76NO12P
• Molecular Weight: 866.08 g/mol
• Exact Mass: 865.51
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C46H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-35-45(51)59-42(38-57-60(54,55)58-39-43(47)46(52)53)37-56-44(50)36-30-34-41(49)33-28-25-24-27-32-40(48)31-26-22-10-8-6-4-2/h11-12,14-15,17-18,22,24-28,32-33,40-43,48-49H,3-10,13,16,19-21,23,29-31,34-39,47H2,1-2H3,(H,52,53)(H,54,55)/b12-11-,15-14-,18-17-,25-24+,26-22-,32-27+,33-28-/t40-,41-,42-,43+/m1/s1
• InChIKey: ZOVXZGLHOQBKMS-RJQPPVQTSA-N
• XLogP: 9.44
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.08
LogP ≤ 5	9.44
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156985850) is (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is ZOVXZGLHOQBKMS-RJQPPVQTSA-N. The full InChI is InChI=1S/C46H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-35-45(51)59-42(38-57-60(54,55)58-39-43(47)46(52)53)37-56-44(50)36-30-34-41(49)33-28-25-24-27-32-40(48)31-26-22-10-8-6-4-2/h11-12,14-15,17-18,22,24-28,32-33,40-43,48-49H,3-10,13,16,19-21,23,29-31,34-39,47H2,1-2H3,(H,52,53)(H,54,55)/b12-11-,15-14-,18-17-,25-24+,26-22-,32-27+,33-28-/t40-,41-,42-,43+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 866.08 g/mol, XLogP of 9.44, 39 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)-3-[(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoyl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).