[(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C23H39N3O19S3 — CID 16744771

About [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 16744771) has the molecular formula C23H39N3O19S3 and a molecular weight of 757.77 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• PubChem CID: 16744771
• Molecular Formula: C23H39N3O19S3
• Molecular Weight: 757.77 g/mol
• Exact Mass: 757.13
• IUPAC Name: [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
• SMILES: CC(=O)N1C(C)(C)CC(NC(=O)C2=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O2)CC1(C)C
• InChI: InChI=1S/C23H39N3O19S3/c1-10(27)26-22(2,3)7-11(8-23(26,4)5)24-19(30)13-6-12(28)17(45-48(38,39)40)21(43-13)44-18-14(9-41-47(35,36)37)42-20(31)15(16(18)29)25-46(32,33)34/h6,11-12,14-18,20-21,25,28-29,31H,7-9H2,1-5H3,(H,24,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t12-,14+,15+,16+,17+,18+,20-,21-/m0/s1
• InChIKey: IJEVKQIQAQDGMV-WNDCCPPCSA-N
• XLogP: -3.50
• TPSA: 331.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.77
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The IUPAC name of [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 16744771) is [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

What is the SMILES notation for [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The canonical SMILES for [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is CC(=O)N1C(C)(C)CC(NC(=O)C2=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]3COS(=O)(=O)O)O2)CC1(C)C.

What is the InChIKey of [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

The InChIKey is IJEVKQIQAQDGMV-WNDCCPPCSA-N. The full InChI is InChI=1S/C23H39N3O19S3/c1-10(27)26-22(2,3)7-11(8-23(26,4)5)24-19(30)13-6-12(28)17(45-48(38,39)40)21(43-13)44-18-14(9-41-47(35,36)37)42-20(31)15(16(18)29)25-46(32,33)34/h6,11-12,14-18,20-21,25,28-29,31H,7-9H2,1-5H3,(H,24,30)(H,32,33,34)(H,35,36,37)(H,38,39,40)/t12-,14+,15+,16+,17+,18+,20-,21-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?

[(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 757.77 g/mol, XLogP of -3.50, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6R)-5-[[(2R,3R,4S)-6-[(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)carbamoyl]-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-2-yl]oxy]-2,4-dihydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 16744771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).