3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid

C46H78NO10P — CID 165318285

About 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid

3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid (PubChem CID 165318285) has the molecular formula C46H78NO10P and a molecular weight of 836.10 g/mol. Its IUPAC name is 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid
• PubChem CID: 165318285
• Molecular Formula: C46H78NO10P
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.54
• IUPAC Name: 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC/C=C\CCCC)C(=O)O
• InChI: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22-23,42-43,48H,3-4,6,8-9,14-15,18,21,24-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,12-10-,13-11-,17-16-,20-19-,23-22-
• InChIKey: WUKWHBFYHZJZQD-KYDCZPSUSA-N
• XLogP: 11.33
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	11.33
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-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid (CID 165318285) is 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC/C=C\CCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid?

The InChIKey is WUKWHBFYHZJZQD-KYDCZPSUSA-N. The full InChI is InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(50)55-39-42(48)40-56-58(53,54)57-41-43(46(51)52)47-44(49)37-35-33-31-29-27-14-12-10-8-6-4-2/h5,7,10-13,16-17,19-20,22-23,42-43,48H,3-4,6,8-9,14-15,18,21,24-41H2,1-2H3,(H,47,49)(H,51,52)(H,53,54)/b7-5-,12-10-,13-11-,17-16-,20-19-,23-22-.

What are the key properties of 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid?

3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid has a molecular weight of 836.10 g/mol, XLogP of 11.33, 40 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 165318285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).