[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate

C48H81N3O37S — CID 91846292

About [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 91846292) has the molecular formula C48H81N3O37S and a molecular weight of 1324.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 91846292
• Molecular Formula: C48H81N3O37S
• Molecular Weight: 1324.23 g/mol
• Exact Mass: 1323.43
• IUPAC Name: [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@@H](O)[C@@H](COC4O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5OC5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)OC(O)[C@@H]3NC(C)=O)[C@@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C48H81N3O37S/c1-11-24(58)32(66)35(69)45(77-11)87-40-34(68)27(61)17(7-53)81-47(40)85-38-23(51-15(5)57)43(83-20(30(38)64)10-76-89(72,73)74)75-9-19-29(63)37(22(42(71)79-19)50-14(4)56)84-48-41(88-46-36(70)33(67)25(59)12(2)78-46)39(28(62)18(8-54)82-48)86-44-21(49-13(3)55)31(65)26(60)16(6-52)80-44/h11-12,16-48,52-54,58-71H,6-10H2,1-5H3,(H,49,55)(H,50,56)(H,51,57)(H,72,73,74)/t11-,12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42?,43?,44?,45?,46?,47?,48?/m0/s1
• InChIKey: KOKZGTLPHIBWHL-BASKOVGKSA-N
• XLogP: -13.96
• TPSA: 614.80 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1324.23
LogP ≤ 5	-13.96
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate (CID 91846292) is [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@@H](O)[C@@H](COC4O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5OC5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)OC(O)[C@@H]3NC(C)=O)[C@@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is KOKZGTLPHIBWHL-BASKOVGKSA-N. The full InChI is InChI=1S/C48H81N3O37S/c1-11-24(58)32(66)35(69)45(77-11)87-40-34(68)27(61)17(7-53)81-47(40)85-38-23(51-15(5)57)43(83-20(30(38)64)10-76-89(72,73)74)75-9-19-29(63)37(22(42(71)79-19)50-14(4)56)84-48-41(88-46-36(70)33(67)25(59)12(2)78-46)39(28(62)18(8-54)82-48)86-44-21(49-13(3)55)31(65)26(60)16(6-52)80-44/h11-12,16-48,52-54,58-71H,6-10H2,1-5H3,(H,49,55)(H,50,56)(H,51,57)(H,72,73,74)/t11-,12-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28-,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42?,43?,44?,45?,46?,47?,48?/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1324.23 g/mol, XLogP of -13.96, 22 rotatable bonds, 21 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-acetamido-6-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 91846292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).