3-Dehydroecdysone
(2S,5R,9R,10R,13R,17R)-17-[(2S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
Also Known As: 3-Dehydroecdysone|KST-1A5291|(2|A,5|A,14xi)-2,14,22,25-tetrahydroxycholest-7-ene-3,6-dione|(2S,5R,9R,10R,13R,17R)-17-[(2S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione|Cholest-7-ene-3,6-dione, 2,14,22,25-tetrahydroxy-, (2beta,5beta,22R)-
| Molecular Formula | C27H42O6 |
|---|---|
| Molecular Weight | 462.29813 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 115.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 462.29813 |
| Monoisotopic Mass | 462.29813 |
| Heavy Atoms | 33 |
| Complexity | 863.0 |
Chemical Identifiers
| CAS Number | 52289-06-2 |
|---|---|
| SMILES | C[C@@H]([C@H]1CCC2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H](C(=O)C4)O)C)C)O)C(CCC(C)(C)O)O |
| InChIKey | GDSSFVCRVUQMRG-LXTJYKKISA-N |
Product Overview
3-Dehydroecdysone (CAS 52289-06-2), with molecular formula C27H42O6 and molecular weight 462.29813 g/mol. IUPAC: (2S,5R,9R,10R,13R,17R)-17-[(2S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione.
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