HJ4
Summary
| Name: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
| Formula: | C32 H41 N O2 |
| Formal charge: | 0 |
| Formula weight: | 471.673 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
| OpenEye OEToolkits | 2.0.6 | (8~{S},11~{R},13~{S},14~{S},17~{S})-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-ynyl)-13-methyl-17-oxidanyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1 |
| InChIKey | InChI | 1.03 | MKYOYWSMPLRHDW-SSKMXYOESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)c1ccc(cc1)[C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]4CCC5=CC(=O)CCC5=C24 |
| SMILES | CACTVS | 3.385 | CN(C)c1ccc(cc1)[CH]2C[C]3(C)[CH](CC[C]3(O)C#CC(C)(C)C)[CH]4CCC5=CC(=O)CCC5=C24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(C#CC(C)(C)C)O)c5ccc(cc5)N(C)C |
