3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide

C25H44N2O17S — CID 53477595

About 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide

3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide (PubChem CID 53477595) has the molecular formula C25H44N2O17S and a molecular weight of 676.69 g/mol. Its IUPAC name is 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide
• PubChem CID: 53477595
• Molecular Formula: C25H44N2O17S
• Molecular Weight: 676.69 g/mol
• Exact Mass: 676.24
• IUPAC Name: 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide
• SMILES: CC(=O)N[C@H]1[C@H](OCCSCCC(N)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C25H44N2O17S/c1-9(31)27-14-16(34)21(11(7-29)41-23(14)39-3-5-45-4-2-13(26)32)43-25-20(38)18(36)22(12(8-30)42-25)44-24-19(37)17(35)15(33)10(6-28)40-24/h10-12,14-25,28-30,33-38H,2-8H2,1H3,(H2,26,32)(H,27,31)/t10-,11-,12-,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1
• InChIKey: USHBNJSLANNOBK-CKVXODSBSA-N
• XLogP: -6.80
• TPSA: 309.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.69
LogP ≤ 5	-6.80
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide?

The IUPAC name of 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide (CID 53477595) is 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide.

What is the SMILES notation for 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide?

The canonical SMILES for 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide is CC(=O)N[C@H]1[C@H](OCCSCCC(N)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide?

The InChIKey is USHBNJSLANNOBK-CKVXODSBSA-N. The full InChI is InChI=1S/C25H44N2O17S/c1-9(31)27-14-16(34)21(11(7-29)41-23(14)39-3-5-45-4-2-13(26)32)43-25-20(38)18(36)22(12(8-30)42-25)44-24-19(37)17(35)15(33)10(6-28)40-24/h10-12,14-25,28-30,33-38H,2-8H2,1H3,(H2,26,32)(H,27,31)/t10-,11-,12-,14-,15+,16-,17+,18-,19-,20-,21-,22+,23-,24-,25+/m1/s1.

What are the key properties of 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide?

3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide has a molecular weight of 676.69 g/mol, XLogP of -6.80, 15 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylsulfanyl]propanamide is sourced from PubChem (CID 53477595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).