AC1Q6WII
1-[(3S,8S,9S,10R,13S,14S,17S)-3-(diethylamino)-3-ethoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol;2,5-dimethylbenzenesulfonic acid
Also Known As: KST-1B8816|TX 3047|1-[(3s,8s,9s,10r,13s,14s,17s)-3-diethylamino-3-ethoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol;2,5-dimethylbenzenesulfonic acid|1-[(3S,8S,9S,10R,13S,14S,17S)-3-(diethylamino)-3-ethoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol; 2,5-dimethylbenzenesulfonic acid
| Molecular Formula | C35H57NO5S |
|---|---|
| Molecular Weight | 603.39575 g/mol |
| LogP | 7.57094 |
| Topological Polar Surface Area | 95.5 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 7 |
| Exact Mass | 603.39575 |
| Monoisotopic Mass | 603.39575 |
| Heavy Atoms | 42 |
| Complexity | 897.0 |
Chemical Identifiers
| CAS Number | 83291-49-0 |
|---|---|
| SMILES | CCN(CC)[C@@]1(CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4C(C)O)C)C)OCC.CC1=CC(=C(C=C1)C)S(=O)(=O)O |
| InChIKey | SNAVGPCXLYIXFS-VYAOTLDVSA-N |
Product Overview
AC1Q6WII (CAS 83291-49-0), with molecular formula C35H57NO5S and molecular weight 603.39575 g/mol. IUPAC: 1-[(3S,8S,9S,10R,13S,14S,17S)-3-(diethylamino)-3-ethoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanol;2,5-dimethylbenzenesulfonic acid.
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