Escin IIa

Chemical Information
Escin IIa has been reported in Aesculus hippocastanum with data available.
| CAS Number | 158732-55-9 |
| PubChem CID | 10079858 |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-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-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Molecular Formula | C54H84O23 |
| Molecular Weight | 1101.2 |
| XLogP | 0.7 |
| Topological Polar Surface Area | 368 |
| Hydrogen Bond Donor Count | 12 |
| Hydrogen Bond Acceptor Count | 23 |
| Rotatable Bond Count | 15 |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Complexity | 2240 |
| Property | Value |
|---|---|
| Molecular Weight | 1101.2 |
| XLogP3 | 0.7 |
| Hydrogen Bond Donor Count | 12 |
| Hydrogen Bond Acceptor Count | 23 |
| Rotatable Bond Count | 15 |
| Exact Mass | 1100.54033892 |
| Monoisotopic Mass | 1100.54033892 |
| Topological Polar Surface Area | 368 Ų |
| Heavy Atom Count | 77 |
| Formal Charge | 0 |
| Complexity | 2240 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 26 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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