| SpectraBase Compound ID | Kp41ebCGDN4 |
|---|---|
| InChI | InChI=1S/C29H39N3O2/c1-28-15-12-22-21(10-11-26-29(22,2)16-13-27(34)32(26)5)24(28)18-25(33)23(28)14-17-30-19-6-8-20(9-7-19)31(3)4/h6-9,14,17,21-22,24,26H,10-13,15-16,18H2,1-5H3/b23-14+,30-17+/t21-,22+,24+,26?,28-,29-/m1/s1 |
| InChIKey | HFKGNVJESWXKIJ-VGFWGNQFSA-N |
| Mol Weight | 461.7 g/mol |
| Molecular Formula | C29H39N3O2 |
| Exact Mass | 461.304228 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5j2r2DR36sm |
|---|---|
| Name | (Z)-21-(N-(4'-Dimethylamino)phenyl)imino-4-methyl-4-azapregn-17(20)-en-3,16-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 461.304227506 u |
| Formula | C29H39N3O2 |
| InChI | InChI=1S/C29H39N3O2/c1-28-15-12-22-21(10-11-26-29(22,2)16-13-27(34)32(26)5)24(28)18-25(33)23(28)14-17-30-19-6-8-20(9-7-19)31(3)4/h6-9,14,17,21-22,24,26H,10-13,15-16,18H2,1-5H3/b23-14+,30-17+/t21-,22+,24+,26?,28-,29-/m1/s1 |
| InChIKey | HFKGNVJESWXKIJ-VGFWGNQFSA-N |
| Molecular Weight | 461.650 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4N(C)C(CC[C@@]4([C@]3(CC2)[H])C)=O)[H])(CC(\C1=C\C=N\C1=CC=C(C=C1)N(C)C)=O)[H])C |