Ajugalactone
(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione
Also Known As: Ajugalactone|(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione|(22R)-2beta,3beta,14,20-tetrahydroxy-22,26-epoxy-5beta-stigmasta-7,24-diene-6,12,26-trione|Stigmasta-7,24-dien-26-oic acid, 2,3,14,20,22-pentahydroxy-6,12-dioxo-, delta-lactone, (2beta,3beta,5beta,22R)-|2,3,14,20-Tetrahydroxy-22,26-epoxystigmasta-7,24-diene-6,12,26-trione|(1S,3aR,5aR,7R,8S,9aR,9bR,11aR)-1-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-5,11-dione|(22R)-2beta,3beta,14,20,22-Pentahydroxy-6,12-dioxo-5beta-stigmasta-7,24-dien-26-oic acid delta-lactone|(22R)-2beta,3beta,14,20-Tetrahydroxy-5beta-22,26-epoxystigmasta-7,24-diene-6,12,26-trione|(2S,3R,5R,9R,10R,13R,14R,17S)-17-((1R)-1-((2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta(a)phenanthrene-6,12-dione
| Molecular Formula | C29H40O8 |
|---|---|
| Molecular Weight | 516.27234 g/mol |
| LogP | 0.2 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 3 |
| Exact Mass | 516.27234 |
| Monoisotopic Mass | 516.27234 |
| Heavy Atoms | 37 |
| Complexity | 1120.0 |
Chemical Identifiers
| CAS Number | 42975-12-2 |
|---|---|
| SMILES | CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C |
| InChIKey | LLPOMLNTBDOEOC-LYUHEGIFSA-N |
Product Overview
Ajugalactone (CAS 42975-12-2), with molecular formula C29H40O8 and molecular weight 516.27234 g/mol. IUPAC: (2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione.