3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid

C42H70NO10P — CID 165292599

About 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid

3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (PubChem CID 165292599) has the molecular formula C42H70NO10P and a molecular weight of 779.99 g/mol. Its IUPAC name is 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• PubChem CID: 165292599
• Molecular Formula: C42H70NO10P
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.47
• IUPAC Name: 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)O
• InChI: InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(45)43-39(42(47)48)37-53-54(49,50)52-36-38(44)35-51-41(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,25,27,38-39,44H,3-4,6,8-10,12,15,19,21,23-24,26,28-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b7-5-,13-11-,16-14-,18-17-,22-20-,27-25-
• InChIKey: SCJCPUUITBWBOL-BLCKKQRKSA-N
• XLogP: 9.77
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	4
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 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid (CID 165292599) is 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

The InChIKey is SCJCPUUITBWBOL-BLCKKQRKSA-N. The full InChI is InChI=1S/C42H70NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(45)43-39(42(47)48)37-53-54(49,50)52-36-38(44)35-51-41(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20,22,25,27,38-39,44H,3-4,6,8-10,12,15,19,21,23-24,26,28-37H2,1-2H3,(H,43,45)(H,47,48)(H,49,50)/b7-5-,13-11-,16-14-,18-17-,22-20-,27-25-.

What are the key properties of 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid?

3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid has a molecular weight of 779.99 g/mol, XLogP of 9.77, 36 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]propanoic acid is sourced from PubChem (CID 165292599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).