Saponin
(2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,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]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Also Known As: SAPONIN|Cyclamin|Cyclamine|Cyclamin (saponin)|Steroid Saponins|Sapogenins Glycosides|QUILLAJA SAPONIN|Saponin from Gypsophila oldhamiana|4-18-00-01515 (Beilstein Handbook Reference)|(2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,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]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde|Olean-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3-beta,16-alpha,20-beta)-|Oleanan-29-al, 13,28-epoxy-3-((O-beta-D-glucopyranosyl-(1-3)-O-(beta-D-xylopyranosyl-(1-2))-O-beta-D-glucopyranosyl-(1-4)-O-(beta-D-glucopyranosyl-(1-2))-alpha-L-arabinopyranosyl)oxy)-16-hydroxy-, (3beta,16alpha,20beta)-|(2R,4S,5R,10S,13R,14R,18S,20R)-10-((2S,3R,4S,5S)-3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-4-((2R,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)oxyoxan-2-yl)oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo(15.5.2.01,18.04,17.05,14.08,13)tetracosane-20-carbaldehyde|(2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5,9,9,13,20-hexamethyl-2-oxidanyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
| Molecular Formula | C58H94O27 |
|---|---|
| Molecular Weight | 1222.5983 g/mol |
| LogP | -2.7 |
| Topological Polar Surface Area | 422.0 Ų |
| Hydrogen Bond Donors | 15 |
| Hydrogen Bond Acceptors | 27 |
| Rotatable Bonds | 14 |
| Exact Mass | 1222.5983 |
| Monoisotopic Mass | 1222.5983 |
| Heavy Atoms | 85 |
| Complexity | 2340.0 |
Chemical Identifiers
| CAS Number | 23643-76-7 |
|---|---|
| SMILES | C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O |
| InChIKey | MAEBCGDGGATMSC-OSHGGGOQSA-N |
Product Overview
Saponin (CAS 23643-76-7), with molecular formula C58H94O27 and molecular weight 1222.5983 g/mol. IUPAC: (2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,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]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde.