Cantalasaponin-1
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Also Known As: Cantalasaponin-1|3-(Hexopyranosyloxy)-23-hydroxyspirostan-6-yl hexopyranoside|(25R)-5alpha-spirostan-3beta,6alpha,23alpha-triol-3,6-di-O-beta-D-glucopyranoside|3beta-(beta-D-Glucopyranosyloxy)-23-hydroxy-5alpha,22xi-spirostan-6alpha-yl beta-D-glucopyranoside
| Molecular Formula | C39H64O15 |
|---|---|
| Molecular Weight | 772.4245 g/mol |
| LogP | 1.0 |
| Topological Polar Surface Area | 237.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 15 |
| Rotatable Bonds | 6 |
| Exact Mass | 772.4245 |
| Monoisotopic Mass | 772.4245 |
| Heavy Atoms | 54 |
| Complexity | 1340.0 |
Chemical Identifiers
| CAS Number | 98569-61-0 |
|---|---|
| SMILES | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)OC18C(CC(CO8)C)O |
| InChIKey | JLLFUINRPWOBGS-HMEANBKFSA-N |
Product Overview
Cantalasaponin-1 (CAS 98569-61-0), with molecular formula C39H64O15 and molecular weight 772.4245 g/mol. IUPAC: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-3'-hydroxy-5',7,9,13-tetramethyl-19-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol.
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