QA1
Summary
| Name: | Danazol |
| Synonyms: | (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8 ]phenanthro[3,2-d][1,2]oxazol-1-ol |
| Formula: | C22 H27 N O2 |
| Formal charge: | 0 |
| Formula weight: | 337.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C21C(C(C#C)(CC1)O)(CCC3C2CCC=4C3(Cc5c(C=4)onc5)C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | POZRVZJJTULAOH-LHZXLZLDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C |
| SMILES | CACTVS | 3.385 | C[C]12Cc3cnoc3C=C1CC[CH]4[CH]2CC[C]5(C)[CH]4CC[C]5(O)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC3C(C1CCC2(C#C)O)CCC4=Cc5c(cno5)CC34C |
