(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C46H72NO11P — CID 156986940

About (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 156986940) has the molecular formula C46H72NO11P and a molecular weight of 846.05 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 156986940
• Molecular Formula: C46H72NO11P
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.48
• IUPAC Name: (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC
• InChI: InChI=1S/C46H72NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-28-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-29-25-27-31-35-41(48)34-30-26-23-10-8-6-4-2/h5-8,11-12,14-15,17-18,20-21,23-24,26,28,30,34,41-43,48H,3-4,9-10,13,16,19,22,25,27,29,31-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6+,12-11-,15-14-,18-17-,21-20-,26-23+,28-24-,34-30+/t41?,42-,43+/m1/s1
• InChIKey: OYQIGMWURUEZSO-MQSZICKTSA-N
• XLogP: 10.03
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	10.03
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-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 156986940) is (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OYQIGMWURUEZSO-MQSZICKTSA-N. The full InChI is InChI=1S/C46H72NO11P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-28-32-36-44(49)55-38-42(39-56-59(53,54)57-40-43(47)46(51)52)58-45(50)37-33-29-25-27-31-35-41(48)34-30-26-23-10-8-6-4-2/h5-8,11-12,14-15,17-18,20-21,23-24,26,28,30,34,41-43,48H,3-4,9-10,13,16,19,22,25,27,29,31-33,35-40,47H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,8-6+,12-11-,15-14-,18-17-,21-20-,26-23+,28-24-,34-30+/t41?,42-,43+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 846.05 g/mol, XLogP of 10.03, 37 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 156986940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).