[(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

C39H62O31S — CID 163175787

About [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

[(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (PubChem CID 163175787) has the molecular formula C39H62O31S and a molecular weight of 1058.96 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• PubChem CID: 163175787
• Molecular Formula: C39H62O31S
• Molecular Weight: 1058.96 g/mol
• Exact Mass: 1058.30
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES: CO[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H]2CO[C@@H]1[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]3CO[C@@H]([C@@H]2OC)[C@@H]3O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]3O[C@H]4CO[C@H]([C@@H]4O)[C@@H]3OC)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C39H62O31S/c1-53-31-27-18(45)13(7-56-27)62-37(31)69-28-21(48)36(61-12(6-42)24(28)70-71(50,51)52)66-23-15-9-58-30(23)33(55-3)39(64-15)68-26-17(44)11(5-41)60-35(20(26)47)65-22-14-8-57-29(22)32(54-2)38(63-14)67-25-16(43)10(4-40)59-34(49)19(25)46/h10-49H,4-9H2,1-3H3,(H,50,51,52)/t10-,11-,12-,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+/m1/s1
• InChIKey: XEHQIUBSSMBOFX-OOEDBUDOSA-N
• XLogP: -9.17
• TPSA: 422.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.96
LogP ≤ 5	-9.17
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate (CID 163175787) is [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is CO[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)O[C@H]2CO[C@@H]1[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H]3CO[C@@H]([C@@H]2OC)[C@@H]3O[C@@H]2O[C@H](CO)[C@H](OS(=O)(=O)O)[C@H](O[C@@H]3O[C@H]4CO[C@H]([C@@H]4O)[C@@H]3OC)[C@H]2O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

The InChIKey is XEHQIUBSSMBOFX-OOEDBUDOSA-N. The full InChI is InChI=1S/C39H62O31S/c1-53-31-27-18(45)13(7-56-27)62-37(31)69-28-21(48)36(61-12(6-42)24(28)70-71(50,51)52)66-23-15-9-58-30(23)33(55-3)39(64-15)68-26-17(44)11(5-41)60-35(20(26)47)65-22-14-8-57-29(22)32(54-2)38(63-14)67-25-16(43)10(4-40)59-34(49)19(25)46/h10-49H,4-9H2,1-3H3,(H,50,51,52)/t10-,11-,12-,13+,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate?

[(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate has a molecular weight of 1058.96 g/mol, XLogP of -9.17, 18 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(1S,3S,4S,5R,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5R,8R)-4-methoxy-3-[(2R,3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]oxan-4-yl]oxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-4-[[(1S,3S,4S,5R,8R)-8-hydroxy-4-methoxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 163175787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).