[(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate

C33H48O29S2 — CID 102258558

About [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate

[(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate (PubChem CID 102258558) has the molecular formula C33H48O29S2 and a molecular weight of 972.85 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate
• PubChem CID: 102258558
• Molecular Formula: C33H48O29S2
• Molecular Weight: 972.85 g/mol
• Exact Mass: 972.17
• IUPAC Name: [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate
• SMILES: O=C/C=C/O[C@@H]1[C@@H]2OC[C@H]1O[C@H](O[C@@H]1[C@@H](O)[C@H](O[C@@H]3[C@@H]4OC[C@H]3O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]5C=C[C@@H](O)O[C@@H]5CO)O[C@H](CO)[C@@H]3OS(=O)(=O)O)[C@@H]4O)O[C@H](CO)[C@@H]1OS(=O)(=O)O)[C@@H]2O
• InChI: InChI=1S/C33H48O29S2/c34-4-1-5-49-22-15-9-50-26(22)18(39)31(56-15)60-29-21(42)33(55-14(8-37)25(29)62-64(46,47)48)58-23-16-10-51-27(23)19(40)32(57-16)59-28-20(41)30(53-11-2-3-17(38)52-12(11)6-35)54-13(7-36)24(28)61-63(43,44)45/h1-5,11-33,35-42H,6-10H2,(H,43,44,45)(H,46,47,48)/b5-1+/t11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1
• InChIKey: RLWQKGPCZAZAFA-LLAFZASUSA-N
• XLogP: -7.61
• TPSA: 416.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.85
LogP ≤ 5	-7.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate?

The IUPAC name of [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate (CID 102258558) is [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate is O=C/C=C/O[C@@H]1[C@@H]2OC[C@H]1O[C@H](O[C@@H]1[C@@H](O)[C@H](O[C@@H]3[C@@H]4OC[C@H]3O[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]5C=C[C@@H](O)O[C@@H]5CO)O[C@H](CO)[C@@H]3OS(=O)(=O)O)[C@@H]4O)O[C@H](CO)[C@@H]1OS(=O)(=O)O)[C@@H]2O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate?

The InChIKey is RLWQKGPCZAZAFA-LLAFZASUSA-N. The full InChI is InChI=1S/C33H48O29S2/c34-4-1-5-49-22-15-9-50-26(22)18(39)31(56-15)60-29-21(42)33(55-14(8-37)25(29)62-64(46,47)48)58-23-16-10-51-27(23)19(40)32(57-16)59-28-20(41)30(53-11-2-3-17(38)52-12(11)6-35)54-13(7-36)24(28)61-63(43,44)45/h1-5,11-33,35-42H,6-10H2,(H,43,44,45)(H,46,47,48)/b5-1+/t11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29-,30-,31-,32-,33+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate?

[(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate has a molecular weight of 972.85 g/mol, XLogP of -7.61, 18 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-5-hydroxy-6-[[(1R,3R,4R,5R,8S)-4-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-2-[[(2R,3R,6S)-6-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-4-hydroxy-8-[(E)-3-oxoprop-1-enoxy]-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]oxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 102258558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).