2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H72NO12P — CID 138241645

About 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138241645) has the molecular formula C42H72NO12P and a molecular weight of 814.01 g/mol. Its IUPAC name is 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138241645
• Molecular Formula: C42H72NO12P
• Molecular Weight: 814.01 g/mol
• Exact Mass: 813.48
• IUPAC Name: 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C=C\C(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C42H72NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-40(46)52-33-38(34-53-56(50,51)54-35-39(43)42(48)49)55-41(47)32-26-30-37(45)29-24-21-20-23-28-36(44)27-22-18-10-8-6-4-2/h6,8,18,20-24,28-29,36-39,44-45H,3-5,7,9-17,19,25-27,30-35,43H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,21-20-,22-18-,28-23+,29-24+
• InChIKey: QALWUVIWILCPPL-SSKJHGEDSA-N
• XLogP: 8.33
• TPSA: 212.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.01
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138241645) is 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\CC(O)/C=C/C=C\C=C\C(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is QALWUVIWILCPPL-SSKJHGEDSA-N. The full InChI is InChI=1S/C42H72NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-19-25-31-40(46)52-33-38(34-53-56(50,51)54-35-39(43)42(48)49)55-41(47)32-26-30-37(45)29-24-21-20-23-28-36(44)27-22-18-10-8-6-4-2/h6,8,18,20-24,28-29,36-39,44-45H,3-5,7,9-17,19,25-27,30-35,43H2,1-2H3,(H,48,49)(H,50,51)/b8-6-,21-20-,22-18-,28-23+,29-24+.

What are the key properties of 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 814.01 g/mol, XLogP of 8.33, 37 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(6E,8Z,10E,14Z,17Z)-5,12-dihydroxyicosa-6,8,10,14,17-pentaenoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138241645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).