Iso-alpha-ecdysone
(2S,3R,5R,9R,10R,13R,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Also Known As: Iso-alpha-ecdysone|22-Isoecdysone|22-Iso-ecdysone|alpha-Ecdysone|Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2-beta,3-beta,5-beta,22S)-|(2S,3R,5R,9R,10R,13R,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one|5-beta-Cholest-7-en-6-one, 2-beta,3-beta,14,22,25-pentahydroxy-, (20S,22S)-|Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2.beta.,3.beta.,5.beta.,22S)-
| Molecular Formula | C27H44O6 |
|---|---|
| Molecular Weight | 464.31378 g/mol |
| LogP | 1.7 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 464.31378 |
| Monoisotopic Mass | 464.31378 |
| Heavy Atoms | 33 |
| Complexity | 821.0 |
Chemical Identifiers
| CAS Number | 7703-83-5 |
|---|---|
| SMILES | C[C@@H]([C@H]1CCC2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@H](CCC(C)(C)O)O |
| InChIKey | UPEZCKBFRMILAV-ZIPBXQHXSA-N |
Product Overview
Iso-alpha-ecdysone (CAS 7703-83-5), with molecular formula C27H44O6 and molecular weight 464.31378 g/mol. IUPAC: (2S,3R,5R,9R,10R,13R,17R)-17-[(2S,3S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.
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