Account (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(Acetoxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(((E)-2-methylbut-2-enoyl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
- Catalog No. :
- ACPSXG803
- CAS No. :
- 219944-39-5
- Molecular Formula :
- C55H86O24
- Molecular Weight :
- 1131.27
IUPAC Name:Isoescin IA
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Product Information
| Product Name | (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(Acetoxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(((E)-2-methylbut-2-enoyl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid |
|---|---|
| IUPAC Name | Isoescin IA |
| MDL No. | - |
| Molecular Formula | C55H86O24 |
| Molecular Weight | 1131.27 |
| SMILES | C([C@]12[C@H]([C@@H](C(C[C@@]1([H])C1=CC[C@@]([H])3[C@]4(CC[C@@H]([C@]([C@]4([H])CC[C@]3([C@@]1(C[C@H]2O)C)C)(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)O)C)(C)C)OC(=O)/C(/C)=C/C)O)OC(=O)C |
| InChI Key | YOSIWGSGLDDTHJ-IVKVKCDBSA-N |
| Synonym | Aescin C | HY-N0556 | MS-31998 | Isoescin ia (constituent of horse chestnut) | (3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-gluco |
| CAS No. | 219944-39-5 |
| PubChem CID | 6476032 |
Safety Data
- Pictogram
- Signal Word
- Warning
- Hazard Statement(s)
- H302
- Precautionary Statement(s)
- P261-P264-P270-P271-P301+P312+P330-P304+P340+P312-P501
Synthetic Route by SureRoute
2. ACPSXG803 Molecular Building Block Synthetic Route
(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-Acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(((E)-2-methylbut-2-enoyl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
beta-Escin
(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(((E)-2-methylbut-2-enoyl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-4-hydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-5-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid