[(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate

C30H43NO14SSi — CID 171122776

About [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate

[(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate (PubChem CID 171122776) has the molecular formula C30H43NO14SSi and a molecular weight of 701.82 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
• PubChem CID: 171122776
• Molecular Formula: C30H43NO14SSi
• Molecular Weight: 701.82 g/mol
• Exact Mass: 701.22
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate
• SMILES: CC(=O)N[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1O
• InChI: InChI=1S/C30H43NO14SSi/c1-17(33)31-22-27(45-46(38,39)40)26(44-29-25(36)24(35)23(34)20(15-32)43-29)21(42-28(22)37)16-41-47(30(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-29,32,34-37H,15-16H2,1-4H3,(H,31,33)(H,38,39,40)/t20-,21-,22-,23-,24+,25-,26-,27-,28+,29+/m1/s1
• InChIKey: LRZHRINUZFCSCK-GJBKMGTQSA-N
• XLogP: -1.84
• TPSA: 230.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.82
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate (CID 171122776) is [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate is CC(=O)N[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1O.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

The InChIKey is LRZHRINUZFCSCK-GJBKMGTQSA-N. The full InChI is InChI=1S/C30H43NO14SSi/c1-17(33)31-22-27(45-46(38,39)40)26(44-29-25(36)24(35)23(34)20(15-32)43-29)21(42-28(22)37)16-41-47(30(2,3)4,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20-29,32,34-37H,15-16H2,1-4H3,(H,31,33)(H,38,39,40)/t20-,21-,22-,23-,24+,25-,26-,27-,28+,29+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate?

[(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate has a molecular weight of 701.82 g/mol, XLogP of -1.84, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-acetamido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 171122776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).