3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid

C57H100NO10P — CID 165293506

About 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid

3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid (PubChem CID 165293506) has the molecular formula C57H100NO10P and a molecular weight of 990.40 g/mol. Its IUPAC name is 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid
• PubChem CID: 165293506
• Molecular Formula: C57H100NO10P
• Molecular Weight: 990.40 g/mol
• Exact Mass: 989.71
• IUPAC Name: 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C57H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-56(61)66-50-53(59)51-67-69(64,65)68-52-54(57(62)63)58-55(60)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,28,32,34,38,40,53-54,59H,3-5,7,9-11,13,15-17,19,21-23,25-27,29-31,33,35-37,39,41-52H2,1-2H3,(H,58,60)(H,62,63)(H,64,65)/b8-6-,14-12-,20-18-,28-24-,34-32-,40-38-
• InChIKey: SFVGQLJZKCGUGV-PMHXTICJSA-N
• XLogP: 15.62
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 51
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.40
LogP ≤ 5	15.62
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-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid?

The IUPAC name of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid (CID 165293506) is 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid.

What is the SMILES notation for 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid?

The canonical SMILES for 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid?

The InChIKey is SFVGQLJZKCGUGV-PMHXTICJSA-N. The full InChI is InChI=1S/C57H100NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-56(61)66-50-53(59)51-67-69(64,65)68-52-54(57(62)63)58-55(60)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,28,32,34,38,40,53-54,59H,3-5,7,9-11,13,15-17,19,21-23,25-27,29-31,33,35-37,39,41-52H2,1-2H3,(H,58,60)(H,62,63)(H,64,65)/b8-6-,14-12-,20-18-,28-24-,34-32-,40-38-.

What are the key properties of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid?

3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid has a molecular weight of 990.40 g/mol, XLogP of 15.62, 51 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]amino]propanoic acid is sourced from PubChem (CID 165293506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).