LMJ
Summary
| Name: | (5aS,12aS,13aS)-9-bromo-8-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7 ,6-b]carbazol-14-one |
| Synonyms: | isomalbrancheamide D |
| Formula: | C21 H23 Br Cl N3 O |
| Formal charge: | 0 |
| Formula weight: | 448.784 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5aS,12aS,13aS)-9-bromo-8-chloro-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 | C5(C)(C1CC32C(NC1(CN2CCC3)Cc6c4c(cc(c(c4)Cl)Br)nc56)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C21H23BrClN3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-14(23)13(22)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | HGDDRCCRXJDDLU-DQLDELGASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)[C@@H]2C[C@]34CCCN3C[C@@]2(Cc5c1[nH]c6cc(Br)c(Cl)cc56)NC4=O |
| SMILES | CACTVS | 3.385 | CC1(C)[CH]2C[C]34CCCN3C[C]2(Cc5c1[nH]c6cc(Br)c(Cl)cc56)NC4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1(c2c(c3cc(c(cc3[nH]2)Br)Cl)C[C@]45[C@H]1C[C@@]6(CCCN6C4)C(=O)N5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2c(c3cc(c(cc3[nH]2)Br)Cl)CC45C1CC6(CCCN6C4)C(=O)N5)C |
