2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid

C48H82NO10P — CID 165227545

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid (PubChem CID 165227545) has the molecular formula C48H82NO10P and a molecular weight of 864.15 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid
• PubChem CID: 165227545
• Molecular Formula: C48H82NO10P
• Molecular Weight: 864.15 g/mol
• Exact Mass: 863.57
• IUPAC Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O
• InChI: InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(51)49-45(48(53)54)43-59-60(55,56)58-42-44(50)41-57-47(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,44-45,50H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-
• InChIKey: IEOJDOLKYDHZCV-ADLHIITQSA-N
• XLogP: 12.11
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.15
LogP ≤ 5	12.11
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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid (CID 165227545) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

The InChIKey is IEOJDOLKYDHZCV-ADLHIITQSA-N. The full InChI is InChI=1S/C48H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(51)49-45(48(53)54)43-59-60(55,56)58-42-44(50)41-57-47(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27,29,33,35,44-45,50H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,28,30-32,34,36-43H2,1-2H3,(H,49,51)(H,53,54)(H,55,56)/b7-5-,13-11-,19-17-,24-22-,29-27-,35-33-.

What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid?

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid has a molecular weight of 864.15 g/mol, XLogP of 12.11, 42 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[hydroxy-(2-hydroxy-3-icosanoyloxypropoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165227545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).