[6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C44H43NO15S — CID 172642563

About [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 172642563) has the molecular formula C44H43NO15S and a molecular weight of 857.89 g/mol. Its IUPAC name is [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• PubChem CID: 172642563
• Molecular Formula: C44H43NO15S
• Molecular Weight: 857.89 g/mol
• Exact Mass: 857.24
• IUPAC Name: [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
• SMILES: CC(=O)NC1C(SC(C)=O)OC(CO)C(O)C1OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C44H43NO15S/c1-25(47)45-33-36(34(49)31(23-46)56-44(33)61-26(2)48)60-43-38(59-42(53)30-21-13-6-14-22-30)37(58-41(52)29-19-11-5-12-20-29)35(57-40(51)28-17-9-4-10-18-28)32(55-43)24-54-39(50)27-15-7-3-8-16-27/h3-22,31-38,43-44,46,49H,23-24H2,1-2H3,(H,45,47)
• InChIKey: MYNYYDPHUADGSE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 219.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.89
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The IUPAC name of [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 172642563) is [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CC(=O)NC1C(SC(C)=O)OC(CO)C(O)C1OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

The InChIKey is MYNYYDPHUADGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43NO15S/c1-25(47)45-33-36(34(49)31(23-46)56-44(33)61-26(2)48)60-43-38(59-42(53)30-21-13-6-14-22-30)37(58-41(52)29-19-11-5-12-20-29)35(57-40(51)28-17-9-4-10-18-28)32(55-43)24-54-39(50)27-15-7-3-8-16-27/h3-22,31-38,43-44,46,49H,23-24H2,1-2H3,(H,45,47).

What are the key properties of [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?

[6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 857.89 g/mol, XLogP of 3.49, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 172642563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).