[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

C34H60N2O35S3 — CID 91848185

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 91848185) has the molecular formula C34H60N2O35S3 and a molecular weight of 1153.03 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 91848185
• Molecular Formula: C34H60N2O35S3
• Molecular Weight: 1153.03 g/mol
• Exact Mass: 1152.21
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)O[C@@H]3COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C34H60N2O35S3/c1-9(40)35-17-22(47)29(16(8-63-74(58,59)60)66-31(17)68-27(12(43)4-38)19(44)11(42)3-37)70-34-26(51)30(21(46)14(65-34)6-61-72(52,53)54)71-32-18(36-10(2)41)23(48)28(15(67-32)7-62-73(55,56)57)69-33-25(50)24(49)20(45)13(5-39)64-33/h11-34,37-39,42-51H,3-8H2,1-2H3,(H,35,40)(H,36,41)(H,52,53,54)(H,55,56,57)(H,58,59,60)/t11-,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+/m1/s1
• InChIKey: OFJFZMDPGAMLDB-YJBNKODTSA-N
• XLogP: -12.52
• TPSA: 585.83 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.03
LogP ≤ 5	-12.52
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate (CID 91848185) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

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

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is OFJFZMDPGAMLDB-YJBNKODTSA-N. The full InChI is InChI=1S/C34H60N2O35S3/c1-9(40)35-17-22(47)29(16(8-63-74(58,59)60)66-31(17)68-27(12(43)4-38)19(44)11(42)3-37)70-34-26(51)30(21(46)14(65-34)6-61-72(52,53)54)71-32-18(36-10(2)41)23(48)28(15(67-32)7-62-73(55,56)57)69-33-25(50)24(49)20(45)13(5-39)64-33/h11-34,37-39,42-51H,3-8H2,1-2H3,(H,35,40)(H,36,41)(H,52,53,54)(H,55,56,57)(H,58,59,60)/t11-,12+,13-,14-,15-,16-,17-,18-,19+,20+,21+,22-,23-,24+,25-,26-,27-,28-,29-,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1153.03 g/mol, XLogP of -12.52, 25 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-6-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 91848185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).