(2|A,17xi)-17-hydroxy-2-(hydroxymethyl)pregn-4-en-20-yn-3-one
(2S,8R,9S,10R,13S,14S)-17-ethynyl-17-hydroxy-2-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Also Known As: 17-Hydroxymethylethisterone|2-(Hydroxymethyl)ethisterone|KST-1A0279|KST-1A0280|N,N-dimethyl-4-propan-2-ylbenzamide|(2|A,17xi)-17-hydroxy-2-(hydroxymethyl)pregn-4-en-20-yn-3-one|A,17xi)-17-hydroxy-2-(hydroxymethyl)pregn-4-en-20-yn-3-one|(17xi)-17-Hydroxy-2alpha-(hydroxymethyl)pregn-4-en-20-yn-3-one|(2S,8R,9S,10R,13S,14S)-17-ethynyl-17-hydroxy-2-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Molecular Formula | C22H30O3 |
|---|---|
| Molecular Weight | 342.21948 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 57.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 342.21948 |
| Monoisotopic Mass | 342.21948 |
| Heavy Atoms | 25 |
| Complexity | 685.0 |
Chemical Identifiers
| CAS Number | 6955-07-3 |
|---|---|
| SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=O)[C@@H](C[C@]34C)CO |
| InChIKey | JGJFMZZHCOKXHX-RIONBYPISA-N |
Product Overview
(2|A,17xi)-17-hydroxy-2-(hydroxymethyl)pregn-4-en-20-yn-3-one (CAS 6955-07-3), with molecular formula C22H30O3 and molecular weight 342.21948 g/mol. IUPAC: (2S,8R,9S,10R,13S,14S)-17-ethynyl-17-hydroxy-2-(hydroxymethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.