[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C18H26O31S9 — CID 88716150

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 88716150) has the molecular formula C18H26O31S9 and a molecular weight of 1026.98 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• PubChem CID: 88716150
• Molecular Formula: C18H26O31S9
• Molecular Weight: 1026.98 g/mol
• Exact Mass: 1025.79
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@](S)(c3cccc(S)c3)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
• InChI: InChI=1S/C18H26O31S9/c19-52(20,21)40-5-9-12(45-54(25,26)27)13(46-55(28,29)30)15(48-57(34,35)36)17(42-9)43-11-10(6-41-53(22,23)24)44-18(51,7-2-1-3-8(50)4-7)16(49-58(37,38)39)14(11)47-56(31,32)33/h1-4,9-17,50-51H,5-6H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1
• InChIKey: TXNZYWXUMNPMGT-TXSAWVTMSA-N
• XLogP: -3.85
• TPSA: 472.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1026.98
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 88716150) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is O=S(=O)(O)OC[C@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@](S)(c3cccc(S)c3)O[C@@H]2COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

The InChIKey is TXNZYWXUMNPMGT-TXSAWVTMSA-N. The full InChI is InChI=1S/C18H26O31S9/c19-52(20,21)40-5-9-12(45-54(25,26)27)13(46-55(28,29)30)15(48-57(34,35)36)17(42-9)43-11-10(6-41-53(22,23)24)44-18(51,7-2-1-3-8(50)4-7)16(49-58(37,38)39)14(11)47-56(31,32)33/h1-4,9-17,50-51H,5-6H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/t9-,10-,11-,12-,13+,14+,15-,16-,17-,18+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?

[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1026.98 g/mol, XLogP of -3.85, 19 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-sulfanyl-6-(3-sulfanylphenyl)-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 88716150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).