2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C44H72NO10P — CID 165300628

About 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165300628) has the molecular formula C44H72NO10P and a molecular weight of 806.03 g/mol. Its IUPAC name is 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165300628
• Molecular Formula: C44H72NO10P
• Molecular Weight: 806.03 g/mol
• Exact Mass: 805.49
• IUPAC Name: 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(47)45-41(44(49)50)39-55-56(51,52)54-38-40(46)37-53-43(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,20-21,23-26,40-41,46H,3-5,7,9-10,15-16,19,22,27-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b8-6-,13-11-,14-12-,18-17-,21-20-,25-24-,26-23-
• InChIKey: UBXLQJWIHDGEQG-NZUQPFHXSA-N
• XLogP: 10.33
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.03
LogP ≤ 5	10.33
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 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165300628) is 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is UBXLQJWIHDGEQG-NZUQPFHXSA-N. The full InChI is InChI=1S/C44H72NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-42(47)45-41(44(49)50)39-55-56(51,52)54-38-40(46)37-53-43(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h6,8,11-14,17-18,20-21,23-26,40-41,46H,3-5,7,9-10,15-16,19,22,27-39H2,1-2H3,(H,45,47)(H,49,50)(H,51,52)/b8-6-,13-11-,14-12-,18-17-,21-20-,25-24-,26-23-.

What are the key properties of 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 806.03 g/mol, XLogP of 10.33, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]amino]-3-[[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165300628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).