2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C47H80NO10P — CID 138300861

About 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138300861) has the molecular formula C47H80NO10P and a molecular weight of 850.13 g/mol. Its IUPAC name is 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138300861
• Molecular Formula: C47H80NO10P
• Molecular Weight: 850.13 g/mol
• Exact Mass: 849.55
• IUPAC Name: 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,25,27,43-44H,3-5,7,9-11,16-17,22-24,26,28-42,48H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,14-12-,15-13-,20-18-,21-19-,27-25-
• InChIKey: XVRQTONENIHCGY-OSZBAUSASA-N
• XLogP: 12.12
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.13
LogP ≤ 5	12.12
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 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138300861) is 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XVRQTONENIHCGY-OSZBAUSASA-N. The full InChI is InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-45(49)55-40-43(41-56-59(53,54)57-42-44(48)47(51)52)58-46(50)39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,25,27,43-44H,3-5,7,9-11,16-17,22-24,26,28-42,48H2,1-2H3,(H,51,52)(H,53,54)/b8-6-,14-12-,15-13-,20-18-,21-19-,27-25-.

What are the key properties of 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 850.13 g/mol, XLogP of 12.12, 41 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138300861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).