(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C47H88NO10P — CID 165415727

About (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165415727) has the molecular formula C47H88NO10P and a molecular weight of 858.19 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165415727
• Molecular Formula: C47H88NO10P
• Molecular Weight: 858.19 g/mol
• Exact Mass: 857.61
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C47H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,43-44H,3-8,10,12-14,16,18-42,48H2,1-2H3,(H,51,52)(H,53,54)/b11-9-,17-15-/t43-,44+/m1/s1
• InChIKey: WNVYBXPERINADY-HGGXKFKOSA-N
• XLogP: 13.01
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.19
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165415727) is (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is WNVYBXPERINADY-HGGXKFKOSA-N. The full InChI is InChI=1S/C47H88NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,43-44H,3-8,10,12-14,16,18-42,48H2,1-2H3,(H,51,52)(H,53,54)/b11-9-,17-15-/t43-,44+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 858.19 g/mol, XLogP of 13.01, 45 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-henicosa-13,16-dienoyl]oxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165415727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).