Paederosidic acid methyl ester
Basic information
- CAS
122413-01-8- Standard SMILES
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(COC(=O)SC)=C[C@H](O)[C@H]12- InChIKey
JNDNZIPLLDTLQK-DILZHRMZSA-N- Molecular formula
- C19H26O12S
- Average molar mass
- 478.5 g/mol
- Monoisotopic mass
- 478.11449743
Overview
Paederosidic acid methyl ester has been reported in Paederia scandens and Paederia foetida with data available.
Names & identifiers
- Preferred name
- Paederosidic acid methyl ester
- IUPAC
- methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
- English name
- Methyl paederosidate
- Molecular formula
- C19H26O12S
- Molecular weight
- 478.47
Names & synonyms
Paederosidic acid methyl ester122413-01-8methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylateRefChem:169555Methyl paederosidateCyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, methyl ester, (1S,4aS,5S,7aS)-Methyl (1S,4aS,5S,7aS)-5-hydroxy-7-((((methylthio)carbonyl)oxy)methyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylatemethyl (1S,4aS,5S,7aS)-5-hydroxy-7-({[(methylsulfanyl)carbonyl]oxy}methyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylateorb1219682orb1303409SCHEMBL29425847
Properties
Computed structural properties
- XLogP
- -1.9
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 9
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 769
Physicochemical properties
- Boiling point
- 711.2 · 711.2±70.0 °C(Predicted)
- Density
- 1.58 · 1.58±0.1 g/cm3(Predicted)
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 12.69 · 12.69±0.70(Predicted)
- color
- White to light yellow
Chemistry & industry
Applications
UsesPaederosidic acid methyl ester has an analgesic and anti-inflammatory effects, used for content determination/identification/pharmacological experiments, etc.
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Related reactions
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Compound notes
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