Digitogenin
(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol
Also Known As: Digitogenin|Digitonin aglycon|Digitogenin [MI]|Digitonin|(25R)-5alpha-spirostan-2alpha,3beta,15beta-triol|Spirostan-2,3,15-triol, (2alpha,3beta,5alpha,15beta,25R)-|(25R)-5alpha-Spirostane-2alpha,3beta,15beta-triol|(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol|(2-alpha,3-beta,5-alpha,15-beta,25R)-Spirostan-2,3,15-triol|SPIROSTAN-2,3,15-TRIOL, (2.ALPHA.,3.BETA.,5.ALPHA.,15.BETA.,25R)-|(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-3',15',16'-triol|(1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-3,15,16-triol|AJP
| Molecular Formula | C27H44O5 |
|---|---|
| Molecular Weight | 448.31888 g/mol |
| LogP | 4.5 |
| Topological Polar Surface Area | 79.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 448.31888 |
| Monoisotopic Mass | 448.31888 |
| Heavy Atoms | 32 |
| Complexity | 758.0 |
Chemical Identifiers
| CAS Number | 511-34-2 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)O)C)OC1 |
| InChIKey | COVOPPXLDJVUSC-JPYPKGSXSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Digitogenin (CAS 511-34-2), with molecular formula C27H44O5 and molecular weight 448.31888 g/mol. IUPAC: (1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,15,16-triol.