HuagongsheHuagongshe Chemistry Print Report · For research reference only
4'-(Dimethylamino)-17-hydroxy-17-(1-propynyl)benzo(12,12a)-11,18-cyclo-12a,12b-dihomo-estr-4-en-3-one
4'-(dimethylamino)-17-hydroxy-17-(1-propynyl)benzo(12,12a)-11,18-cyclo-12a,12b-dihomo-estr-4-en-3-one · 5a,15-Methano-5aH-benzo[6,7]cyclopenta[3,4]cycloocta[1,2-a]naphthalen-12(6H)-one, 3-(dimethylamino)-5,7,8,8a,8b,9,10,13,14,14a,14b,15-dodecahydro-6-hydroxy-6-(1-propynyl)-, [5aR-(5aα,6β,8aα,8bβ,14aβ,14bα,15α)]- (9CI)
Identifiers & Physical Properties
| CAS No. | 156383-09-4 |
|---|---|
| Molecular formula | C29H35NO2 |
| Average molar mass | 429.6 g/mol |
| Monoisotopic mass | 429.26677936 g/mol |
| SMILES | CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@H]3CC21Cc1cc(N(C)C)ccc13 |
| InChIKey | QXJZBUFGFSWMLW-AOGGWWGWSA-N |
| PubChem CID | 190836 |
| DTXSID | DTXSID90935433 |
Chemical & Physical Properties
| XLogP | 4 |
|---|---|
| Topological polar surface area | 40.5 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 2 |
| Heavy atoms | 32 |
| Formal charge | 0 |
| Complexity | 907 |
| Boiling point | 643.103±55.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.224±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 13.027±0.20(predicted) |