3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid

C45H72NO10P — CID 165180987

About 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid

3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid (PubChem CID 165180987) has the molecular formula C45H72NO10P and a molecular weight of 818.04 g/mol. Its IUPAC name is 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid
• PubChem CID: 165180987
• Molecular Formula: C45H72NO10P
• Molecular Weight: 818.04 g/mol
• Exact Mass: 817.49
• IUPAC Name: 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC/C=C\CCC)C(=O)O
• InChI: InChI=1S/C45H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(49)54-38-41(47)39-55-57(52,53)56-40-42(45(50)51)46-43(48)36-34-32-30-28-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,29,31,41-42,47H,3-4,6,9,12,14-15,18,21,24,27-28,30,32-40H2,1-2H3,(H,46,48)(H,50,51)(H,52,53)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29-
• InChIKey: ABBPHHOZSBXQGW-AMCYNPBVSA-N
• XLogP: 10.49
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.04
LogP ≤ 5	10.49
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid?

The IUPAC name of 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid (CID 165180987) is 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid?

The canonical SMILES for 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCC/C=C\CCC)C(=O)O.

What is the InChIKey of 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid?

The InChIKey is ABBPHHOZSBXQGW-AMCYNPBVSA-N. The full InChI is InChI=1S/C45H72NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(49)54-38-41(47)39-55-57(52,53)56-40-42(45(50)51)46-43(48)36-34-32-30-28-14-12-10-8-6-4-2/h5,7-8,10-11,13,16-17,19-20,22-23,25-26,29,31,41-42,47H,3-4,6,9,12,14-15,18,21,24,27-28,30,32-40H2,1-2H3,(H,46,48)(H,50,51)(H,52,53)/b7-5-,10-8-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29-.

What are the key properties of 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid?

3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid has a molecular weight of 818.04 g/mol, XLogP of 10.49, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-[[(Z)-tridec-9-enoyl]amino]propanoic acid is sourced from PubChem (CID 165180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).