C55H86O24
1131.3 g/mol
APIWarning
(2S,3S,4S,5R,6R)-6-(((4S,6Bs,8R,9R)-9-Acetyloxy-8-Hydroxy-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-10-((E)-2-Methylbut-2-Enoyl)Oxy-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-Tetradecahydropicen-3-Yl)Oxy)-4-Hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxy-5-((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl)Oxyoxane-2-Carboxylic Acid
CAS11072-93-8
Category
API
Compound Class
Natural Product
Primary Use
Pharmaceutical Raw Material
Beta-escin is a complex triterpenoid saponin compound used as a pharmaceutical raw material. Its large, flexible structure with multiple undefined stereocenters makes computational modeling challenging.
pharmaceutical manufacturing
Content scope: Information here supports chemical identification and industrial supply, research, and manufacturing contexts. It is not a therapeutic claim, medical advice, or drug-use instructions.
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CAS 11072-93-8
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Referencestereoisomer of
Alpha-Aescin
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pharmaceutical raw material
Referencestereoisomer of
Escin Ia
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pharmaceutical raw material
Referencestereoisomer of
Saponin
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Safety Reference
Warning
H302Harmful if swallowed
H319Causes serious eye irritation
H332Harmful if inhaled
H335May cause respiratory irritation
H411Toxic to aquatic life with long lasting effects
Identifiers
IUPAC Name
(2S,3S,4S,5R,6R)-6-[[(4S,6bS,8R,9R)-9-acetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
InChIKey
AXNVHPCVMSNXNP-YSYFQUGBSA-N
SMILES
C/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CCC4C3(CCC5C4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
Synonyms (11)
- AESCINE
- ?-Aescin
- Aesculus
- Beta-Aescin
- Beta-Aescin, tech.
- Escin, >=95%, powder
- b-escin
- beta-Escin
- |A-Aescin