Account (2S,3S,4S,5R,6R)-6-(((3S,5R,6aS,9S)-4a-(((3-acetoxy-2-methylbutanoyl)oxy)methyl)-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-3,5-epoxypicen-10-yl)oxy)-4-hydroxy-3-(((2R,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, sodium salt
- Catalog No. :
- ACQCHD815
- CAS No. :
- 20977-05-3
- Molecular Formula :
- C54H84NaO23+
- Molecular Weight :
- 1124.23
IUPAC Name:(2S,3S,4S,5R,6R)-6-(((3S,5R,6aS,9S)-4a-(((3-acetoxy-2-methylbutanoyl)oxy)methyl)-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-3,5-epoxypicen-10-yl)oxy)-4-hydroxy-3-(((2R,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, sodium salt
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Product Information
| Product Name | (2S,3S,4S,5R,6R)-6-(((3S,5R,6aS,9S)-4a-(((3-acetoxy-2-methylbutanoyl)oxy)methyl)-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-3,5-epoxypicen-10-yl)oxy)-4-hydroxy-3-(((2R,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, sodium salt |
|---|---|
| IUPAC Name | (2S,3S,4S,5R,6R)-6-(((3S,5R,6aS,9S)-4a-(((3-acetoxy-2-methylbutanoyl)oxy)methyl)-4-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydro-3,5-epoxypicen-10-yl)oxy)-4-hydroxy-3-(((2R,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, sodium salt |
| MDL No. | MFCD01772116 |
| Molecular Formula | C54H84NaO23+ |
| Molecular Weight | 1124.23 |
| SMILES | CC(=O)OC(C)C(C)C(=O)OCC12C3CC(C)(C)[C@H](O[C@@H]1C[C@]1(C)C3=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC31C)C2O.[Na+] |
| InChI Key | OJTQULAMLNBGOY-RRKCPRGASA-N |
| Synonym | PD087204 | Escin monosodium salt | Aescusan sodium salt | Escin, sodium salt | Escin, monosodium salt | Na-Aescinat | Sodium-Aescinate | D85121 | Aescin sodium salt | A-4760 | AKOS026750634 | Sodium aescinate | EINECS 244-133-4 | Escin,monosodiumsalt |
| CAS No. | 20977-05-3 |
| PubChem CID | 3084345 |
Synthetic Route by SureRoute
2. ACQCHD815 Molecular Building Block Synthetic Route
(2S,3S,4S,5R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-(((2S,3R,4S,5S)-3,5-Dihydroxy-4-(((2S,3R,4S,5R)-3,4,5-triacetoxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-(((2S,3R,4S,5S)-3,5-Dihydroxy-4-(((2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11
6-((9-((3,5-dihydroxy-4-((3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy)-5-((4,5-dihydroxy-6-(hydroxymethyl)-3-((3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxytetrahydro-2H-pyran-2-carboxylic acid