3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium

C53H82N2O24+2 — CID 88981439

About 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium

3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium (PubChem CID 88981439) has the molecular formula C53H82N2O24+2 and a molecular weight of 1131.23 g/mol. Its IUPAC name is 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
• PubChem CID: 88981439
• Molecular Formula: C53H82N2O24+2
• Molecular Weight: 1131.23 g/mol
• Exact Mass: 1130.52
• IUPAC Name: 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium
• SMILES: CC(=O)O[C@H](C)C(=O)OC[C@H](C)C(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(C)=O)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C
• InChI: InChI=1S/C53H82N2O24/c1-35(27-69-43(59)36(2)77-39(5)56)42(58)71-29-51(7,46(62)67-25-19-23-54(10,11)12)31-73-49(65)75-33-53(9,48(64)70-28-41-21-17-16-18-22-41)34-76-50(66)74-32-52(8,47(63)68-26-20-24-55(13,14)15)30-72-44(60)37(3)79-45(61)38(4)78-40(6)57/h16-18,21-22,35-38H,19-20,23-34H2,1-15H3/q+2/t35-,36+,37+,38+,51?,52?,53?/m0/s1
• InChIKey: MEZYOQYKNRAAJB-VRHUCECLSA-N
• XLogP: 3.43
• TPSA: 307.76 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.23
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?

The IUPAC name of 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium (CID 88981439) is 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium.

What is the SMILES notation for 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?

The canonical SMILES for 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium is CC(=O)O[C@H](C)C(=O)OC[C@H](C)C(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)OCC(C)(COC(=O)[C@@H](C)OC(=O)[C@@H](C)OC(C)=O)C(=O)OCCC[N+](C)(C)C)C(=O)OCc1ccccc1)C(=O)OCCC[N+](C)(C)C.

What is the InChIKey of 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?

The InChIKey is MEZYOQYKNRAAJB-VRHUCECLSA-N. The full InChI is InChI=1S/C53H82N2O24/c1-35(27-69-43(59)36(2)77-39(5)56)42(58)71-29-51(7,46(62)67-25-19-23-54(10,11)12)31-73-49(65)75-33-53(9,48(64)70-28-41-21-17-16-18-22-41)34-76-50(66)74-32-52(8,47(63)68-26-20-24-55(13,14)15)30-72-44(60)37(3)79-45(61)38(4)78-40(6)57/h16-18,21-22,35-38H,19-20,23-34H2,1-15H3/q+2/t35-,36+,37+,38+,51?,52?,53?/m0/s1.

What are the key properties of 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium?

3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium has a molecular weight of 1131.23 g/mol, XLogP of 3.43, 34 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(2S)-3-[(2R)-2-acetyloxypropanoyl]oxy-2-methylpropanoyl]oxymethyl]-3-[2-[[2-[[(2R)-2-[(2R)-2-acetyloxypropanoyl]oxypropanoyl]oxymethyl]-2-methyl-3-oxo-3-[3-(trimethylazaniumyl)propoxy]propoxy]carbonyloxymethyl]-2-methyl-3-oxo-3-phenylmethoxypropoxy]carbonyloxy-2-methylpropanoyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 88981439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).