2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C52H94NO9P — CID 165328757

About 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165328757) has the molecular formula C52H94NO9P and a molecular weight of 908.30 g/mol. Its IUPAC name is 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165328757
• Molecular Formula: C52H94NO9P
• Molecular Weight: 908.30 g/mol
• Exact Mass: 907.67
• IUPAC Name: 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C52H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(54)62-49(47-60-63(57,58)61-48-50(53)52(55)56)46-59-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,49-50H,3-4,6,8-10,12,14-16,18,20-22,25,28-48,53H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,19-17-,24-23-,27-26-
• InChIKey: YJZCXJDIQKLWRG-ZCWGMXLTSA-N
• XLogP: 14.76
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.30
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	3
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-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165328757) is 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is YJZCXJDIQKLWRG-ZCWGMXLTSA-N. The full InChI is InChI=1S/C52H94NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-30-32-34-36-38-40-42-44-51(54)62-49(47-60-63(57,58)61-48-50(53)52(55)56)46-59-45-43-41-39-37-35-33-31-29-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,49-50H,3-4,6,8-10,12,14-16,18,20-22,25,28-48,53H2,1-2H3,(H,55,56)(H,57,58)/b7-5-,13-11-,19-17-,24-23-,27-26-.

What are the key properties of 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 908.30 g/mol, XLogP of 14.76, 48 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-3-icosoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165328757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).