2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C33H60NO10P — CID 138267249

About 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138267249) has the molecular formula C33H60NO10P and a molecular weight of 661.81 g/mol. Its IUPAC name is 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138267249
• Molecular Formula: C33H60NO10P
• Molecular Weight: 661.81 g/mol
• Exact Mass: 661.40
• IUPAC Name: 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C33H60NO10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(36)44-29(27-42-45(39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-12-10-8-6-4-2/h7,9,13-14,29-30H,3-6,8,10-12,15-28,34H2,1-2H3,(H,37,38)(H,39,40)/b9-7-,14-13-
• InChIKey: TVGOCKZSNVBQHW-QIDSOVCESA-N
• XLogP: 7.55
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.81
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138267249) is 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is TVGOCKZSNVBQHW-QIDSOVCESA-N. The full InChI is InChI=1S/C33H60NO10P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-32(36)44-29(27-42-45(39,40)43-28-30(34)33(37)38)26-41-31(35)24-22-20-18-12-10-8-6-4-2/h7,9,13-14,29-30H,3-6,8,10-12,15-28,34H2,1-2H3,(H,37,38)(H,39,40)/b9-7-,14-13-.

What are the key properties of 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 661.81 g/mol, XLogP of 7.55, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-undecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138267249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).