2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C54H92NO9P — CID 165266851

About 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165266851) has the molecular formula C54H92NO9P and a molecular weight of 930.30 g/mol. Its IUPAC name is 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165266851
• Molecular Formula: C54H92NO9P
• Molecular Weight: 930.30 g/mol
• Exact Mass: 929.65
• IUPAC Name: 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C54H92NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)64-51(49-62-65(59,60)63-50-52(55)54(57)58)48-61-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,27-28,32,34,38,40,51-52H,3-4,6,8-10,12,14-16,21-22,24,26,29-31,33,35-37,39,41-50,55H2,1-2H3,(H,57,58)(H,59,60)/b7-5-,13-11-,19-17-,20-18-,25-23-,28-27-,34-32-,40-38-
• InChIKey: OELZHAKIYBJZHE-YQOVKGTPSA-N
• XLogP: 14.87
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.30
LogP ≤ 5	14.87
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-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165266851) is 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is OELZHAKIYBJZHE-YQOVKGTPSA-N. The full InChI is InChI=1S/C54H92NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(56)64-51(49-62-65(59,60)63-50-52(55)54(57)58)48-61-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,27-28,32,34,38,40,51-52H,3-4,6,8-10,12,14-16,21-22,24,26,29-31,33,35-37,39,41-50,55H2,1-2H3,(H,57,58)(H,59,60)/b7-5-,13-11-,19-17-,20-18-,25-23-,28-27-,34-32-,40-38-.

What are the key properties of 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 930.30 g/mol, XLogP of 14.87, 47 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(Z)-docos-13-enoxy]-2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165266851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).