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

C39H72NO10P — CID 138135711

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

2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138135711) has the molecular formula C39H72NO10P and a molecular weight of 745.98 g/mol. Its IUPAC name is 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138135711
• Molecular Formula: C39H72NO10P
• Molecular Weight: 745.98 g/mol
• Exact Mass: 745.49
• IUPAC Name: 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,35-36H,3-8,10,12-14,16,18-34,40H2,1-2H3,(H,43,44)(H,45,46)/b11-9-,17-15-
• InChIKey: CJVWKMCHQAVGSE-XINOORGGSA-N
• XLogP: 9.89
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.98
LogP ≤ 5	9.89
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)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138135711) is 2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

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

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

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

The InChIKey is CJVWKMCHQAVGSE-XINOORGGSA-N. The full InChI is InChI=1S/C39H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)50-35(33-48-51(45,46)49-34-36(40)39(43)44)32-47-37(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15,17,35-36H,3-8,10,12-14,16,18-34,40H2,1-2H3,(H,43,44)(H,45,46)/b11-9-,17-15-.

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

2-amino-3-[[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 745.98 g/mol, XLogP of 9.89, 37 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)-heptadeca-9,12-dienoyl]oxy-3-hexadecanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138135711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).