2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C56H102NO9P — CID 165203571

About 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 165203571) has the molecular formula C56H102NO9P and a molecular weight of 964.40 g/mol. Its IUPAC name is 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 165203571
• Molecular Formula: C56H102NO9P
• Molecular Weight: 964.40 g/mol
• Exact Mass: 963.73
• IUPAC Name: 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C56H102NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-63-50-53(51-64-67(61,62)65-52-54(57)56(59)60)66-55(58)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,53-54H,3-4,6,8-10,12,14-16,18,20-21,26-52,57H2,1-2H3,(H,59,60)(H,61,62)/b7-5-,13-11-,19-17-,24-22-,25-23-
• InChIKey: DMSTXISKOFNFCQ-LBVSNMKYSA-N
• XLogP: 16.32
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 52
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.40
LogP ≤ 5	16.32
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-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 165203571) is 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is DMSTXISKOFNFCQ-LBVSNMKYSA-N. The full InChI is InChI=1S/C56H102NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-63-50-53(51-64-67(61,62)65-52-54(57)56(59)60)66-55(58)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-25,53-54H,3-4,6,8-10,12,14-16,18,20-21,26-52,57H2,1-2H3,(H,59,60)(H,61,62)/b7-5-,13-11-,19-17-,24-22-,25-23-.

What are the key properties of 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 964.40 g/mol, XLogP of 16.32, 52 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-[(14Z,17Z,20Z,23Z)-hexacosa-14,17,20,23-tetraenoxy]-2-[(Z)-tetracos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 165203571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).