2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H82NO9P — CID 165188807

About 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165188807) has the molecular formula C44H82NO9P and a molecular weight of 800.11 g/mol. Its IUPAC name is 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165188807
• Molecular Formula: C44H82NO9P
• Molecular Weight: 800.11 g/mol
• Exact Mass: 799.57
• IUPAC Name: 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C44H82NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,26,41-42H,3-5,7,9-11,13,15-23,25,27-40,45H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,14-12-,26-24-
• InChIKey: BGCKXVPBVJDZIZ-QXRUGCEOSA-N
• XLogP: 12.09
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.11
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165188807) is 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is BGCKXVPBVJDZIZ-QXRUGCEOSA-N. The full InChI is InChI=1S/C44H82NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-51-38-41(39-52-55(49,50)53-40-42(45)44(47)48)54-43(46)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h6,8,12,14,24,26,41-42H,3-5,7,9-11,13,15-23,25,27-40,45H2,1-2H3,(H,47,48)(H,49,50)/b8-6-,14-12-,26-24-.

What are the key properties of 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 800.11 g/mol, XLogP of 12.09, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-docosoxy-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165188807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).