2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H76NO9P — CID 165312761

About 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165312761) has the molecular formula C42H76NO9P and a molecular weight of 770.04 g/mol. Its IUPAC name is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165312761
• Molecular Formula: C42H76NO9P
• Molecular Weight: 770.04 g/mol
• Exact Mass: 769.53
• IUPAC Name: 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C42H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,22,24,39-40H,3-5,7,9-11,13,15-16,19-21,23,25-38,43H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,14-12-,18-17-,24-22-
• InChIKey: VYJLCICRKDLLLK-FJCSZYFGSA-N
• XLogP: 11.09
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.04
LogP ≤ 5	11.09
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-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165312761) is 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is VYJLCICRKDLLLK-FJCSZYFGSA-N. The full InChI is InChI=1S/C42H76NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-49-36-39(37-50-53(47,48)51-38-40(43)42(45)46)52-41(44)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,22,24,39-40H,3-5,7,9-11,13,15-16,19-21,23,25-38,43H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,14-12-,18-17-,24-22-.

What are the key properties of 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 770.04 g/mol, XLogP of 11.09, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(Z)-icos-11-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165312761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).