N3L
Summary
| Name: | Penicimutamide E |
| Formula: | C21 H25 N3 O |
| Formal charge: | 0 |
| Formula weight: | 335.443 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4R,5aS,12aR,13aS)-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1(C)C2CC34CCCN4CC2(NC3=O)Cc2c3ccccc3[NH]c21 |
| InChI | InChI | 1.03 | InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20-,21+/m1/s1 |
| InChIKey | InChI | 1.03 | LBTZXCFDJFHPMI-HBGVWJBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6ccccc56)NC4=O |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6ccccc56)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(c2c(c3ccccc3[nH]2)C[C@]45[C@@H]1C[C@@]6(CCCN6C4)C(=O)N5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2c(c3ccccc3[nH]2)CC45C1CC6(CCCN6C4)C(=O)N5)C |
