Account Theasaponin E1
- Catalog No. :
- ACFCAF867
- CAS No. :
- 220114-28-3
- Molecular Formula :
- C59H90O27
- Molecular Weight :
- 1231.34
IUPAC Name:(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(((Z)-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-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3-hydroxy-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
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Product Information
| Product Name | Theasaponin E1 |
|---|---|
| IUPAC Name | (2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetoxy-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(((Z)-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-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3-hydroxy-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid |
| Molecular Formula | C59H90O27 |
| Molecular Weight | 1231.34 |
| SMILES | O=C([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)CO3)[C@@H](O)[C@@H](O)CO2)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@H](O[C@H]5CC[C@]6(C)[C@@]7([H])CC=C8[C@]9([H])CC(C)(C)[C@@H](OC(/C(C)=C\C)=O)[C@H](OC(C)=O)[C@]9(CO)[C@H](O)C[C@@]8(C)[C@]7(C)CC[C@@]6([H])[C@@]5(C=O)C)O1)O |
| InChI Key | WWVKOCDDDWJQLC-MWQJAWBESA-N |
| Synonym | β-D-Glucopyranosiduronic acid, (3β,4α,16α,21β,22α)-22-(acetyloxy)-16,28-dihydroxy-21-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-β-D-galactopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-α-L-arabinopyranosyl-(1→3)]- |
| CAS No. | 220114-28-3 |
Synthetic Route by SureRoute
2. ACFCAF867 Molecular Building Block Synthetic Route
(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetoxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-(((Z)-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-(((2S,3R,4S,5S)-4,5-dihydroxy-3-(((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3-hydroxy-5-(((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
beta-Escin
Aesculioside D