A1IR7
Summary
| Name: | (3aR,8aR)-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,7,8,8a-hexahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide |
| Formula: | C33 H41 Cl2 N4 O3 Ru S |
| Formal charge: | 2 |
| Formula weight: | 745.745 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},8~{a}~{R})-2-[8,8-bis(chloranyl)-7-propan-2-yl-7$l^{3}-oxa-8$l^{5}-ruthenabicyclo[4.3.0]nona-1(6),2,4-trien-8-yl]-1,3-bis(2,4,6-trimethylphenyl)-3~{a},4,5,7,8,8~{a}-hexahydroimidazo[4,5-d][1,2,7]thiadiazepine 6,6-dioxide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C23H31N4O2S.C10H12O.2ClH.Ru/c1-14-7-16(3)22(17(4)8-14)26-13-27(23-18(5)9-15(2)10-19(23)6)21-12-25-30(28,29)24-11-20(21)26;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-10,13,20-21,24-25H,11-12H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+4/p-2/t20-,21-;;;;/m1..../s1 |
| InChIKey | InChI | 1.06 | IQBORUPCKIOGRA-ZPVXIRCVSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1OC(C)C.Cc2cc(C)c(N3CN([C@@H]4CN[S](=O)(=O)NC[C@@H]34)c5c(C)cc(C)cc5C)c(C)c2.Cl[Ru++]Cl |
| SMILES | CACTVS | 3.385 | Cc1ccccc1OC(C)C.Cc2cc(C)c(N3CN([CH]4CN[S](=O)(=O)NC[CH]34)c5c(C)cc(C)cc5C)c(C)c2.Cl[Ru++]Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)N2[C@@H]3CNS(=O)(=O)NC[C@H]3N([C]2[Ru+2]4(=[C]c5ccccc5O4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(c(c1)C)N2C3CNS(=O)(=O)NCC3N([C]2[Ru+2]4(=[C]c5ccccc5O4C(C)C)(Cl)Cl)c6c(cc(cc6C)C)C)C |
