2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C53H90NO10P — CID 165274984

About 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165274984) has the molecular formula C53H90NO10P and a molecular weight of 932.27 g/mol. Its IUPAC name is 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165274984
• Molecular Formula: C53H90NO10P
• Molecular Weight: 932.27 g/mol
• Exact Mass: 931.63
• IUPAC Name: 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]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\CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCC/C=C\CCCCCCCCC)C(=O)O
• InChI: InChI=1S/C53H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(57)62-46-49(55)47-63-65(60,61)64-48-50(53(58)59)54-51(56)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,49-50,55H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-
• InChIKey: PLEDIOKGKNCVEE-UAPVVSOYSA-N
• XLogP: 13.84
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.27
LogP ≤ 5	13.84
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-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165274984) is 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]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\CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCC/C=C\CCCCCCCCC)C(=O)O.

What is the InChIKey of 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is PLEDIOKGKNCVEE-UAPVVSOYSA-N. The full InChI is InChI=1S/C53H90NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-52(57)62-46-49(55)47-63-65(60,61)64-48-50(53(58)59)54-51(56)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,26-27,31,33,49-50,55H,3-4,6,8-10,12,14-16,18,21,25,28-30,32,34-48H2,1-2H3,(H,54,56)(H,58,59)(H,60,61)/b7-5-,13-11-,19-17-,22-20-,24-23-,27-26-,33-31-.

What are the key properties of 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 932.27 g/mol, XLogP of 13.84, 46 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-henicos-11-enoyl]amino]-3-[[3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165274984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).