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

C18H26O31S9 — CID 13384995

IUPAC[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(S)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C18H26O31S9/c19-52(20,21)40-5-9-11(13(46-55(28,29)30)16(49-58(37,38)39)18(43-9)51-8-3-1-2-7(50)4-8)44-17-15(48-57(34,35)36)14(47-56(31,32)33)12(45-54(25,26)27)10(42-17)6-41-53(22,23)24/h1-4,9-18,50H,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
InChIKeyMKLJEJAYCPBIRN-TXSAWVTMSA-N
MW1026.98 g/mol
LogP-3.52
Rot. Bonds20

About [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(3-sulfanylphenyl)sulfanyl-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-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 13384995) 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-(3-sulfanylphenyl)sulfanyl-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-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID13384995
Molecular FormulaC18H26O31S9
Molecular Weight1026.98 g/mol
Exact Mass1025.79
IUPAC Name[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESO=S(=O)(O)OC[C@H]1O[C@@H](Sc2cccc(S)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C18H26O31S9/c19-52(20,21)40-5-9-11(13(46-55(28,29)30)16(49-58(37,38)39)18(43-9)51-8-3-1-2-7(50)4-8)44-17-15(48-57(34,35)36)14(47-56(31,32)33)12(45-54(25,26)27)10(42-17)6-41-53(22,23)24/h1-4,9-18,50H,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
InChIKeyMKLJEJAYCPBIRN-TXSAWVTMSA-N
XLogP-3.52
TPSA472.89 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.98
LogP ≤ 5-3.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(3-sulfanylphenyl)sulfanyl-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-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 13384995) is [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-(3-sulfanylphenyl)sulfanyl-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-(3-sulfanylphenyl)sulfanyl-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-(3-sulfanylphenyl)sulfanyl-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](Sc2cccc(S)c2)[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@H](COS(=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-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is MKLJEJAYCPBIRN-TXSAWVTMSA-N. The full InChI is InChI=1S/C18H26O31S9/c19-52(20,21)40-5-9-11(13(46-55(28,29)30)16(49-58(37,38)39)18(43-9)51-8-3-1-2-7(50)4-8)44-17-15(48-57(34,35)36)14(47-56(31,32)33)12(45-54(25,26)27)10(42-17)6-41-53(22,23)24/h1-4,9-18,50H,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-(3-sulfanylphenyl)sulfanyl-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-(3-sulfanylphenyl)sulfanyl-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 -3.52, 20 rotatable bonds, 8 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-(3-sulfanylphenyl)sulfanyl-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 13384995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).