Paederoside
[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate
Also Known As: PAEDEROSIDE|Pederoside|MEGxp0_000910|ACon0_001258|ACon1_000548|HY-N2432|PEDEROSIDE (REFERENCE GRADE)|8200AH|NCGC00168973-01|NCGC00168973-03|carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester|2,2,6-trimethyl-2,3-dioxa-6-aza-2-silacyclooctane|BRD-K18630277-001-01-3|S-Methyl O-(((2aS,2a1S,4aS,5S)-1-oxo-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2a,2a1,4a,5-tetrahydro-1H-2,6-dioxacyclopenta[cd]inden-4-yl)methyl) carbonothioate|(1S,4S,4aR,7S,7aR)-4,7-dimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1-ol|(2aS)-4-[[(Methylthio)carbonyloxy]methyl]-5alpha-(beta-D-glucopyranosyloxy)-2aalpha,4aalpha,5,7balpha-tetrahydro-1H-2,6-dioxacyclopenta[cd]indene-1-one|(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.0,4,11]undeca-1(10),5-dien-2-one|(4S,7S,8S,11S)-6-({[(methylsulfanyl)carbonyl]oxy}methyl)-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-2-one|[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate|[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate|Carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(|A-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester|PAEDEROSIDE|20547-45-9|CHEBI:7888|CHEMBL517133|MEGxp0_000910|ACon0_001258|ACon1_000548|carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester|AC1L9CTB|SCHEMBL422181|HY-N2432|ZINC4098349|AKOS037515167|NCGC00168973-01|NCGC00168973-03|CS-0022650|N2027|C09795|BRD-K18630277-001-01-3|Q27107605|NCGC00168973-03_C18H22O11S_Carbonothioic acid, O-[[(2aS,4aS,5S,7bS)-5-(beta-D-glucopyranosyloxy)-2a,4a,5,7b-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl] S-methyl ester|Thiocarbonic acid O-[[(2aS)-5alpha-(beta-D-glucopyranosyloxy)-2a,4aalpha,5,7balpha-tetrahydro-1-oxo-1H-2,6-dioxacyclopent[cd]inden-4-yl]methyl]S-methyl ester
| Molecular Formula | C18H22O11S |
|---|---|
| Molecular Weight | 446.0883 g/mol |
| LogP | -1.5 |
| Topological Polar Surface Area | 187.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 446.0883 |
| Monoisotopic Mass | 446.0883 |
| Heavy Atoms | 30 |
| Complexity | 767.0 |
Chemical Identifiers
| CAS Number | 20547-45-9 |
|---|---|
| SMILES | CSC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChIKey | OJISWUQNQQWEND-FCVLBCLDSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Paederoside (CAS 20547-45-9), with molecular formula C18H22O11S and molecular weight 446.0883 g/mol. IUPAC: [(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl methylsulfanylformate.
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