[(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H91N4O9PS — CID 175916004

About [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 175916004) has the molecular formula C48H91N4O9PS and a molecular weight of 931.32 g/mol. Its IUPAC name is [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 175916004
• Molecular Formula: C48H91N4O9PS
• Molecular Weight: 931.32 g/mol
• Exact Mass: 930.62
• IUPAC Name: [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(N)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C48H91N4O9PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-30-36-58-38-41(39-60-62(56,57)59-37-35-52(2,3)4)61-46(54)34-27-24-21-18-17-20-23-26-31-42(49)44(53)32-28-29-33-45-47-43(40-63-45)50-48(55)51-47/h12-13,41-43,45,47H,5-11,14-40,49H2,1-4H3,(H2-,50,51,55,56,57)/b13-12-/t41-,42?,43+,45+,47+/m1/s1
• InChIKey: ZCGMFLCEJFTQEO-IXGASAPFSA-N
• XLogP: 9.68
• TPSA: 178.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.32
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 175916004) is [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(N)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZCGMFLCEJFTQEO-IXGASAPFSA-N. The full InChI is InChI=1S/C48H91N4O9PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-30-36-58-38-41(39-60-62(56,57)59-37-35-52(2,3)4)61-46(54)34-27-24-21-18-17-20-23-26-31-42(49)44(53)32-28-29-33-45-47-43(40-63-45)50-48(55)51-47/h12-13,41-43,45,47H,5-11,14-40,49H2,1-4H3,(H2-,50,51,55,56,57)/b13-12-/t41-,42?,43+,45+,47+/m1/s1.

What are the key properties of [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 931.32 g/mol, XLogP of 9.68, 43 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[17-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-12-amino-13-oxoheptadecanoyl]oxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 175916004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).