Scillarenine
5-[(3S,8R,9S,10R,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Also Known As: Scillarenin|Scillarenine|Scillarenin A|Transvaalin aglycon|.beta.-Scillarenin|3.beta.-Scillarenin|NCI60_001895|Bufa-4,22-trienolide, 3.beta.,14-dihydroxy-|Bufa-4,22-trienolide, 3,14-dihydroxy-, (3.beta.)-|5-[(3S,8R,9S,10R,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
| Molecular Formula | C24H32O4 |
|---|---|
| Molecular Weight | 384.23007 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 66.8 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 384.23007 |
| Monoisotopic Mass | 384.23007 |
| Heavy Atoms | 28 |
| Complexity | 794.0 |
Chemical Identifiers
| CAS Number | 465-22-5 |
|---|---|
| SMILES | C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CCC4C5=COC(=O)C=C5)O)C)O |
| InChIKey | OVUOVMIMOCJILI-GDWHAHJOSA-N |
Product Overview
Scillarenine (CAS 465-22-5), with molecular formula C24H32O4 and molecular weight 384.23007 g/mol. IUPAC: 5-[(3S,8R,9S,10R,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one.
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