2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C44H74NO13P — CID 138278164

About 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 138278164) has the molecular formula C44H74NO13P and a molecular weight of 856.04 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 138278164
• Molecular Formula: C44H74NO13P
• Molecular Weight: 856.04 g/mol
• Exact Mass: 855.49
• IUPAC Name: 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\CC(O)/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O
• InChI: InChI=1S/C44H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(47)53-32-36(33-54-59(51,52)55-34-39(45)44(49)50)56-43(48)28-24-20-19-22-26-37-38(41-31-40(37)57-58-41)30-29-35(46)25-21-6-4-2/h6,12-13,19,21-22,29-30,35-41,46H,3-5,7-11,14-18,20,23-28,31-34,45H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,21-6-,22-19-,30-29+
• InChIKey: VDHIRJZYMNTPHF-GDXSYRPPSA-N
• XLogP: 8.75
• TPSA: 210.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.04
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 138278164) is 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\CC(O)/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC(N)C(=O)O.

What is the InChIKey of 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is VDHIRJZYMNTPHF-GDXSYRPPSA-N. The full InChI is InChI=1S/C44H74NO13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-42(47)53-32-36(33-54-59(51,52)55-34-39(45)44(49)50)56-43(48)28-24-20-19-22-26-37-38(41-31-40(37)57-58-41)30-29-35(46)25-21-6-4-2/h6,12-13,19,21-22,29-30,35-41,46H,3-5,7-11,14-18,20,23-28,31-34,45H2,1-2H3,(H,49,50)(H,51,52)/b13-12-,21-6-,22-19-,30-29+.

What are the key properties of 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 856.04 g/mol, XLogP of 8.75, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-[(Z)-7-[6-[(1E,5Z)-3-hydroxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 138278164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).