3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid

C50H86NO10P — CID 165291044

About 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid

3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid (PubChem CID 165291044) has the molecular formula C50H86NO10P and a molecular weight of 892.21 g/mol. Its IUPAC name is 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid
• PubChem CID: 165291044
• Molecular Formula: C50H86NO10P
• Molecular Weight: 892.21 g/mol
• Exact Mass: 891.60
• IUPAC Name: 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(53)51-47(50(55)56)45-61-62(57,58)60-44-46(52)43-59-49(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,46-47,52H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-
• InChIKey: RWERQDJQGBWXKK-HSGDLOGBSA-N
• XLogP: 12.89
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.21
LogP ≤ 5	12.89
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid?

The IUPAC name of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid (CID 165291044) is 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid.

What is the SMILES notation for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid?

The canonical SMILES for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid?

The InChIKey is RWERQDJQGBWXKK-HSGDLOGBSA-N. The full InChI is InChI=1S/C50H86NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(53)51-47(50(55)56)45-61-62(57,58)60-44-46(52)43-59-49(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,36,38,46-47,52H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-35,37,39-45H2,1-2H3,(H,51,53)(H,55,56)(H,57,58)/b8-6-,14-12-,20-18-,26-24-,32-30-,38-36-.

What are the key properties of 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid?

3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid has a molecular weight of 892.21 g/mol, XLogP of 12.89, 44 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(docosanoylamino)propanoic acid is sourced from PubChem (CID 165291044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).