2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C49H82NO10P — CID 165249238

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165249238) has the molecular formula C49H82NO10P and a molecular weight of 876.17 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165249238
• Molecular Formula: C49H82NO10P
• Molecular Weight: 876.17 g/mol
• Exact Mass: 875.57
• IUPAC Name: 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]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)CCCCCCCCC/C=C\CCCCCCCCC)C(=O)O
• InChI: InChI=1S/C49H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(52)50-46(49(54)55)44-60-61(56,57)59-43-45(51)42-58-48(53)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,28,30,34,36,45-46,51H,3-4,6,8-10,12,14-16,18,21,25-27,29,31-33,35,37-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,22-20-,24-23-,30-28-,36-34-
• InChIKey: LMJRVWBCLPWLEH-NTFCFJRBSA-N
• XLogP: 12.28
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.17
LogP ≤ 5	12.28
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-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165249238) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]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-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]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)CCCCCCCCC/C=C\CCCCCCCCC)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-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is LMJRVWBCLPWLEH-NTFCFJRBSA-N. The full InChI is InChI=1S/C49H82NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(52)50-46(49(54)55)44-60-61(56,57)59-43-45(51)42-58-48(53)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,28,30,34,36,45-46,51H,3-4,6,8-10,12,14-16,18,21,25-27,29,31-33,35,37-44H2,1-2H3,(H,50,52)(H,54,55)(H,56,57)/b7-5-,13-11-,19-17-,22-20-,24-23-,30-28-,36-34-.

What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-3-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 876.17 g/mol, XLogP of 12.28, 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-[[3-[(Z)-henicos-11-enoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165249238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).