| CAS Number | 869627-85-0 |
| Catalog Number | AG004L44(AGN-PC-0WAIEV) |
| Chemical Name | 3(R,S)-Hydroxy Desogestrel |
| IUPAC Name | (8S,10R,13S)-13-ethyl-17-ethynyl-11-methylidene-1,2,3,6,7,8,9,10,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol |
| InChI | InChI=1S/C22H30O2/c1-4-21-13-14(3)20-17-9-7-16(23)12-15(17)6-8-18(20)19(21)10-11-22(21,24)5-2/h2,12,16-20,23-24H,3-4,6-11,13H2,1H3/t16?,17-,18-,19?,20?,21-,22?/m0/s1 |
| InChI Key | ZMLDTNLDYRJTAZ-MTRZUGBVSA-N |
| MDL Number | MFCD10565982 |
| Molecular Formula | C22H30O2 |
| Molecular Weight | 326.4724 |
| SMILES | CC[C@]12CC(=C)[C@H]3[C@@H](CCC4=CC(O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C |
| Synonyms | 3(R,S)-Hydroxy Desogestrel,
869627-85-0,
15beta-Hydroxydesogestrel,
CTK8E6766,
AKOS025295854,
RT-008159,
FT-0669526,
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| Complexity | 638 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.225g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.48g/mol |
| Monoisotopic Mass | 326.225g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number