N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide

C40H75NO16S — CID 70402288

About N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide

N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide (PubChem CID 70402288) has the molecular formula C40H75NO16S and a molecular weight of 858.10 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide
• PubChem CID: 70402288
• Molecular Formula: C40H75NO16S
• Molecular Weight: 858.10 g/mol
• Exact Mass: 857.48
• IUPAC Name: N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide
• SMILES: CCCCCCCCCCCCCCCCCCSCCO[C@H]1O[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(O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C40H75NO16S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-58-21-19-52-38-29(41-25(2)45)31(47)36(27(23-43)54-38)56-40-35(51)33(49)37(28(24-44)55-40)57-39-34(50)32(48)30(46)26(22-42)53-39/h26-40,42-44,46-51H,3-24H2,1-2H3,(H,41,45)/t26-,27-,28-,29+,30+,31-,32?,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1
• InChIKey: BRPUJLQSDHUWCM-HXQGIYTLSA-N
• XLogP: 0.59
• TPSA: 266.55 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.10
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide (CID 70402288) is N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide is CCCCCCCCCCCCCCCCCCSCCO[C@H]1O[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(O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1NC(C)=O.

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

The InChIKey is BRPUJLQSDHUWCM-HXQGIYTLSA-N. The full InChI is InChI=1S/C40H75NO16S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-58-21-19-52-38-29(41-25(2)45)31(47)36(27(23-43)54-38)56-40-35(51)33(49)37(28(24-44)55-40)57-39-34(50)32(48)30(46)26(22-42)53-39/h26-40,42-44,46-51H,3-24H2,1-2H3,(H,41,45)/t26-,27-,28-,29+,30+,31-,32?,33-,34-,35-,36-,37+,38+,39+,40+/m1/s1.

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

N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide has a molecular weight of 858.10 g/mol, XLogP of 0.59, 29 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-(2-octadecylsulfanylethoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 70402288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).