[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C56H70N2O22S — CID 118306700

About [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 118306700) has the molecular formula C56H70N2O22S and a molecular weight of 1155.23 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 118306700
• Molecular Formula: C56H70N2O22S
• Molecular Weight: 1155.23 g/mol
• Exact Mass: 1154.41
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: COc1ccc(CO[C@H]2[C@H](OCc3ccc(OC)cc3)[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H](NC(C)=O)[C@H](SCC#N)O[C@@H]3COC(C)=O)O[C@@H](C)[C@H]2OCc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C56H70N2O22S/c1-30-46(70-25-37-11-17-40(65-8)18-12-37)50(71-26-38-13-19-41(66-9)20-14-38)52(72-27-39-15-21-42(67-10)22-16-39)54(73-30)79-47-44(29-69-33(4)61)78-56(81-24-23-57)45(58-31(2)59)49(47)80-55-53(76-36(7)64)51(75-35(6)63)48(74-34(5)62)43(77-55)28-68-32(3)60/h11-22,30,43-56H,24-29H2,1-10H3,(H,58,59)/t30-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m0/s1
• InChIKey: QJXINPVJXFJRNE-YWAICBIVSA-N
• XLogP: 4.42
• TPSA: 285.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.23
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 118306700) is [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is COc1ccc(CO[C@H]2[C@H](OCc3ccc(OC)cc3)[C@H](O[C@H]3[C@H](O[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@@H](NC(C)=O)[C@H](SCC#N)O[C@@H]3COC(C)=O)O[C@@H](C)[C@H]2OCc2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is QJXINPVJXFJRNE-YWAICBIVSA-N. The full InChI is InChI=1S/C56H70N2O22S/c1-30-46(70-25-37-11-17-40(65-8)18-12-37)50(71-26-38-13-19-41(66-9)20-14-38)52(72-27-39-15-21-42(67-10)22-16-39)54(73-30)79-47-44(29-69-33(4)61)78-56(81-24-23-57)45(58-31(2)59)49(47)80-55-53(76-36(7)64)51(75-35(6)63)48(74-34(5)62)43(77-55)28-68-32(3)60/h11-22,30,43-56H,24-29H2,1-10H3,(H,58,59)/t30-,43+,44+,45+,46+,47+,48-,49+,50+,51-,52-,53+,54-,55-,56-/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1155.23 g/mol, XLogP of 4.42, 26 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 118306700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).