[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate

C41H80NO7P — CID 53480853

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate (PubChem CID 53480853) has the molecular formula C41H80NO7P and a molecular weight of 730.07 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 53480853
• Molecular Formula: C41H80NO7P
• Molecular Weight: 730.07 g/mol
• Exact Mass: 729.57
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36,40H,3-13,15,17-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b16-14-,36-33-/t40-/m1/s1
• InChIKey: HUHQLMQCUTXEIJ-SSTBVQCHSA-N
• XLogP: 12.43
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.07
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate (CID 53480853) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate is CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is HUHQLMQCUTXEIJ-SSTBVQCHSA-N. The full InChI is InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,33,36,40H,3-13,15,17-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b16-14-,36-33-/t40-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 730.07 g/mol, XLogP of 12.43, 40 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 53480853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).