[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C17H30N2O14S — CID 102152598

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 102152598) has the molecular formula C17H30N2O14S and a molecular weight of 518.49 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 102152598
• Molecular Formula: C17H30N2O14S
• Molecular Weight: 518.49 g/mol
• Exact Mass: 518.14
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C17H30N2O14S/c1-6(21)18-10-13(24)12(23)9(5-30-34(26,27)28)32-17(10)33-15-8(4-20)31-16(29-3)11(14(15)25)19-7(2)22/h8-17,20,23-25H,4-5H2,1-3H3,(H,18,21)(H,19,22)(H,26,27,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+/m1/s1
• InChIKey: QUYFEIVZDJTKDD-JXHPCIEESA-N
• XLogP: -4.63
• TPSA: 239.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 102152598) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is QUYFEIVZDJTKDD-JXHPCIEESA-N. The full InChI is InChI=1S/C17H30N2O14S/c1-6(21)18-10-13(24)12(23)9(5-30-34(26,27)28)32-17(10)33-15-8(4-20)31-16(29-3)11(14(15)25)19-7(2)22/h8-17,20,23-25H,4-5H2,1-3H3,(H,18,21)(H,19,22)(H,26,27,28)/t8-,9-,10-,11-,12-,13-,14-,15-,16+,17+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 518.49 g/mol, XLogP of -4.63, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 102152598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).