7Q2
Summary
| Name: | (3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione |
| Synonyms: | Istaroxime |
| Formula: | C21 H32 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 360.49 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | MPYLDWFDPHRTEG-PAAYLBSLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CCC(\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN |
| SMILES | CACTVS | 3.385 | C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C |
