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

C30H52N4O23S — CID 89375048

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

[(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 89375048) has the molecular formula C30H52N4O23S and a molecular weight of 868.82 g/mol. Its IUPAC name is [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 89375048
• Molecular Formula: C30H52N4O23S
• Molecular Weight: 868.82 g/mol
• Exact Mass: 868.27
• IUPAC Name: [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](CO)O[C@H]1O[C@@H]1C(CO)O[C@@H](O[C@H]2C(O)C(NC(C)=O)[C@H](O)O[C@H]2COS(=O)(=O)O)C(NC(C)=O)[C@H]1O
• InChI: InChI=1S/C30H52N4O23S/c1-8(38)32-16-21(43)26(14(51-27(16)46)7-50-58(47,48)49)57-30-18(34-10(3)40)23(45)25(13(6-37)54-30)56-29-17(33-9(2)39)22(44)24(12(5-36)53-29)55-28-15(31)20(42)19(41)11(4-35)52-28/h11-30,35-37,41-46H,4-7,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,47,48,49)/t11?,12-,13?,14-,15?,16?,17?,18?,19+,20+,21?,22?,23+,24+,25+,26+,27+,28-,29-,30-/m0/s1
• InChIKey: AQJACADAHNBLIL-IPVVZUTRSA-N
• XLogP: -9.52
• TPSA: 423.60 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.82
LogP ≤ 5	-9.52
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 89375048) is [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

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

The canonical SMILES for [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CC(=O)NC1C(O)[C@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2N)[C@H](CO)O[C@H]1O[C@@H]1C(CO)O[C@@H](O[C@H]2C(O)C(NC(C)=O)[C@H](O)O[C@H]2COS(=O)(=O)O)C(NC(C)=O)[C@H]1O.

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

The InChIKey is AQJACADAHNBLIL-IPVVZUTRSA-N. The full InChI is InChI=1S/C30H52N4O23S/c1-8(38)32-16-21(43)26(14(51-27(16)46)7-50-58(47,48)49)57-30-18(34-10(3)40)23(45)25(13(6-37)54-30)56-29-17(33-9(2)39)22(44)24(12(5-36)53-29)55-28-15(31)20(42)19(41)11(4-35)52-28/h11-30,35-37,41-46H,4-7,31H2,1-3H3,(H,32,38)(H,33,39)(H,34,40)(H,47,48,49)/t11?,12-,13?,14-,15?,16?,17?,18?,19+,20+,21?,22?,23+,24+,25+,26+,27+,28-,29-,30-/m0/s1.

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

[(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 868.82 g/mol, XLogP of -9.52, 15 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6R)-5-acetamido-3-[(2S,4R,5S)-3-acetamido-5-[(2S,5S,6S)-3-acetamido-5-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 89375048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).