4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium

C46H61N3O11 — CID 172642419

About 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium (PubChem CID 172642419) has the molecular formula C46H61N3O11 and a molecular weight of 832.00 g/mol. Its IUPAC name is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium.

Molecular Properties

• Compound Name: 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium
• PubChem CID: 172642419
• Molecular Formula: C46H61N3O11
• Molecular Weight: 832.00 g/mol
• Exact Mass: 831.43
• IUPAC Name: 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium
• SMILES: CCCCCOC1[C@@H](OC(=O)CCC(=O)[O-])[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.CC[NH+](CC)CC
• InChI: InChI=1S/C40H46N2O11.C6H15N/c1-5-6-10-23-50-36-35(53-34(45)22-21-33(43)44)32(52-38(36)42-24-26(2)37(46)41-39(42)47)25-51-40(27-11-8-7-9-12-27,28-13-17-30(48-3)18-14-28)29-15-19-31(49-4)20-16-29;1-4-7(5-2)6-3/h7-9,11-20,24,32,35-36,38H,5-6,10,21-23,25H2,1-4H3,(H,43,44)(H,41,46,47);4-6H2,1-3H3/t32-,35+,36?,38-;/m1./s1
• InChIKey: LSZYDBANMGRRPN-FDWHSKTKSA-N
• XLogP: 3.72
• TPSA: 171.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium?

The IUPAC name of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium (CID 172642419) is 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium.

What is the SMILES notation for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium?

The canonical SMILES for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium is CCCCCOC1[C@@H](OC(=O)CCC(=O)[O-])[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.CC[NH+](CC)CC.

What is the InChIKey of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium?

The InChIKey is LSZYDBANMGRRPN-FDWHSKTKSA-N. The full InChI is InChI=1S/C40H46N2O11.C6H15N/c1-5-6-10-23-50-36-35(53-34(45)22-21-33(43)44)32(52-38(36)42-24-26(2)37(46)41-39(42)47)25-51-40(27-11-8-7-9-12-27,28-13-17-30(48-3)18-14-28)29-15-19-31(49-4)20-16-29;1-4-7(5-2)6-3/h7-9,11-20,24,32,35-36,38H,5-6,10,21-23,25H2,1-4H3,(H,43,44)(H,41,46,47);4-6H2,1-3H3/t32-,35+,36?,38-;/m1./s1.

What are the key properties of 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium?

4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium has a molecular weight of 832.00 g/mol, XLogP of 3.72, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-pentoxyoxolan-3-yl]oxy-4-oxobutanoate;triethylazanium is sourced from PubChem (CID 172642419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).