2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H72NO14P — CID 138164132

About 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 138164132) has the molecular formula C42H72NO14P and a molecular weight of 846.00 g/mol. Its IUPAC name is 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 138164132
• Molecular Formula: C42H72NO14P
• Molecular Weight: 846.00 g/mol
• Exact Mass: 845.47
• IUPAC Name: 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CC/C=C\CC(/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)OO
• InChI: InChI=1S/C42H72NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-40(44)51-30-34(31-52-58(49,50)53-32-37(43)42(46)47)54-41(45)26-22-18-17-20-24-35-36(39-29-38(35)56-57-39)28-27-33(55-48)23-19-6-4-2/h6,17,19-20,27-28,33-39,48H,3-5,7-16,18,21-26,29-32,43H2,1-2H3,(H,46,47)(H,49,50)/b19-6-,20-17-,28-27+
• InChIKey: GTXPGFJPTJKFTH-OKAHKNJDSA-N
• XLogP: 8.69
• TPSA: 219.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.00
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 138164132) is 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CC/C=C\CC(/C=C/C1C2CC(OO2)C1C/C=C\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)OO.

What is the InChIKey of 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is GTXPGFJPTJKFTH-OKAHKNJDSA-N. The full InChI is InChI=1S/C42H72NO14P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-40(44)51-30-34(31-52-58(49,50)53-32-37(43)42(46)47)54-41(45)26-22-18-17-20-24-35-36(39-29-38(35)56-57-39)28-27-33(55-48)23-19-6-4-2/h6,17,19-20,27-28,33-39,48H,3-5,7-16,18,21-26,29-32,43H2,1-2H3,(H,46,47)(H,49,50)/b19-6-,20-17-,28-27+.

What are the key properties of 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 846.00 g/mol, XLogP of 8.69, 36 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-hexadecanoyloxy-2-[(Z)-7-[6-[(1E,5Z)-3-hydroperoxyocta-1,5-dienyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 138164132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).