| CAS Number | 1350468-76-6 |
| Catalog Number | AG009JJD(AGN-PC-0WBMLH) |
| Chemical Name | 16-Oxo Ethynyl Estradiol |
| IUPAC Name | (8R,9S,13S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-16-one |
| InChI | InChI=1S/C20H22O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-17,21,23H,4,6,8-9,11H2,2H3/t15-,16-,17+,19+,20+/m1/s1 |
| InChI Key | ZJACPGCDLFVQMY-JOMPHRNESA-N |
| MDL Number | MFCD20524915 |
| Molecular Formula | C20H22O3 |
| Molecular Weight | 310.3869 |
| SMILES | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(=O)[C@@]2(O)C#C |
| UNII | HTC87NA4WY |
| Synonyms | 16-Oxo-ethinylestradiol,
16-Oxo Ethynyl Estradiol,
UNII-HTC87NA4WY,
1350468-76-6,
HTC87NA4WY,
16-Oxoethinylestradiol,
Ethinyl Estradiol Impurity H,
DTXSID10159230,
ZINC65748360,
J-006638,
|
| Complexity | 575 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.393g/mol |
| Monoisotopic Mass | 310.157g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 57.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number