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

C36H58O32S — CID 91848710

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

[(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 91848710) has the molecular formula C36H58O32S and a molecular weight of 1034.90 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 91848710
• Molecular Formula: C36H58O32S
• Molecular Weight: 1034.90 g/mol
• Exact Mass: 1034.26
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: O=S(=O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H]4OC[C@@H]3O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]5[C@H]6OC[C@@H]5O[C@@H](O[C@H]5[C@@H](O)[C@@H](CO)OC(O)[C@@H]5O)[C@H]6O)[C@@H]3O)[C@H]4O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C36H58O32S/c37-1-7-14(41)26(19(46)31(51)58-7)66-35-22(49)29-24(11(62-35)4-55-29)65-34-21(48)28(16(43)9(3-39)60-34)68-36-23(50)30-25(12(63-36)5-56-30)64-33-20(47)27(15(42)8(2-38)59-33)67-32-18(45)17(44)13(40)10(61-32)6-57-69(52,53)54/h7-51H,1-6H2,(H,52,53,54)/t7-,8-,9-,10+,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+/m1/s1
• InChIKey: GGVJDFJZJNNSKK-VSQFADBJSA-N
• XLogP: -12.18
• TPSA: 487.04 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.90
LogP ≤ 5	-12.18
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

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

The IUPAC name of [(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 91848710) is [(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate.

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

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

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

The InChIKey is GGVJDFJZJNNSKK-VSQFADBJSA-N. The full InChI is InChI=1S/C36H58O32S/c37-1-7-14(41)26(19(46)31(51)58-7)66-35-22(49)29-24(11(62-35)4-55-29)65-34-21(48)28(16(43)9(3-39)60-34)68-36-23(50)30-25(12(63-36)5-56-30)64-33-20(47)27(15(42)8(2-38)59-33)67-32-18(45)17(44)13(40)10(61-32)6-57-69(52,53)54/h7-51H,1-6H2,(H,52,53,54)/t7-,8-,9-,10+,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+/m1/s1.

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

[(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1034.90 g/mol, XLogP of -12.18, 16 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,3S,4S,5S,8R)-3-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,3S,4S,5S,8R)-4-hydroxy-3-[(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-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 91848710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).