2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid

C48H84NO9P — CID 165255927

About 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid

2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid (PubChem CID 165255927) has the molecular formula C48H84NO9P and a molecular weight of 850.17 g/mol. Its IUPAC name is 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 165255927
• Molecular Formula: C48H84NO9P
• Molecular Weight: 850.17 g/mol
• Exact Mass: 849.59
• IUPAC Name: 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-55-42-45(43-56-59(53,54)57-44-46(49)48(51)52)58-47(50)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,29,31,45-46H,3-4,6,8-10,12,14-16,18,20,23,26-28,30,32-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,25-24-,31-29-
• InChIKey: MNBWDBAUJXCOEE-CHXVROHXSA-N
• XLogP: 12.98
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.17
LogP ≤ 5	12.98
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-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid (CID 165255927) is 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

The InChIKey is MNBWDBAUJXCOEE-CHXVROHXSA-N. The full InChI is InChI=1S/C48H84NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-55-42-45(43-56-59(53,54)57-44-46(49)48(51)52)58-47(50)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,29,31,45-46H,3-4,6,8-10,12,14-16,18,20,23,26-28,30,32-44,49H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,22-21-,25-24-,31-29-.

What are the key properties of 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid?

2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid has a molecular weight of 850.17 g/mol, XLogP of 12.98, 43 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[hydroxy-[2-octadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165255927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).