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

C24H42O22S — CID 91856202

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

[(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 91856202) has the molecular formula C24H42O22S and a molecular weight of 714.64 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 91856202
• Molecular Formula: C24H42O22S
• Molecular Weight: 714.64 g/mol
• Exact Mass: 714.19
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@H](O)C[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@@H](COS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C24H42O22S/c1-6-8(2-7(27)22(40-6)45-19-13(29)9(3-25)41-21(35)17(19)33)42-24-18(34)20(14(30)10(4-26)43-24)46-23-16(32)15(31)12(28)11(44-23)5-39-47(36,37)38/h6-35H,2-5H2,1H3,(H,36,37,38)/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16-,17+,18+,19-,20-,21?,22-,23-,24+/m0/s1
• InChIKey: BAFMMHNPMQAFQL-HEMHEABVSA-N
• XLogP: -7.86
• TPSA: 350.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.64
LogP ≤ 5	-7.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 91856202) is [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

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

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

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

The InChIKey is BAFMMHNPMQAFQL-HEMHEABVSA-N. The full InChI is InChI=1S/C24H42O22S/c1-6-8(2-7(27)22(40-6)45-19-13(29)9(3-25)41-21(35)17(19)33)42-24-18(34)20(14(30)10(4-26)43-24)46-23-16(32)15(31)12(28)11(44-23)5-39-47(36,37)38/h6-35H,2-5H2,1H3,(H,36,37,38)/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15+,16-,17+,18+,19-,20-,21?,22-,23-,24+/m0/s1.

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

[(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 714.64 g/mol, XLogP of -7.86, 11 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 91856202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).