OSV
Summary
| Name: | RUTHENIUM OCTASPORINE 4 |
| Formula: | C27 H25 F N4 O3 Ru S4 |
| Formal charge: | null |
| Formula weight: | 701.841 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (OC-6-43-C)-{(12S)-3-fluoro-5,7-dioxo-9-[(propan-2-yl)oxy]-6,7-dihydro-5H-pyrido[2,3-a]pyrrolo[3,4-c]carbazol-12-ido-kappa~2~N~1~,N~12~}(thiocyanato-kappaN)(1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium |
| OpenEye OEToolkits | 3.1.0.0 | 16'-fluoranyl-10-isothiocyanato-5'-propan-2-yloxy-spiro[1$l^{3},4$l^{3},7$l^{3}-trithia-10$l^{6}-ruthenatricyclo[5.2.1.0^{4,10}]decane-10,21'-1,11,18$l^{4}-triaza-21$l^{6}-ruthenahexacyclo[16.2.1.0^{2,7}.0^{8,20}.0^{9,13}.0^{14,19}]henicosa-2,4,6,8(20),9(13),14,16,18-octaene]-10',12'-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)Oc1cc2c3c4C(=O)NC(=O)c4c4cc(F)cn5c4c3n(c2cc1)[Ru]152(/N=C=S)S3CCS2CCS1CC3 |
| InChI | InChI | 1.06 | InChI=1S/C20H14FN3O3.C6H12S3.CNS.Ru/c1-8(2)27-10-3-4-13-11(6-10)14-16-15(19(25)24-20(16)26)12-5-9(21)7-22-17(12)18(14)23-13;1-2-8-5-6-9-4-3-7-1;2-1-3;/h3-8H,1-2H3,(H2,22,23,24,25,26);1-6H2;;/q;;-1;+2/p-1 |
| InChIKey | InChI | 1.06 | RBMAIIVEVKYWGU-UHFFFAOYSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Oc1ccc2n([Ru]N=C=S)c3c4ncc(F)cc4c5C(=O)NC(=O)c5c3c2c1.C6CSCCSCCS6 |
| SMILES | CACTVS | 3.385 | CC(C)Oc1ccc2n([Ru]N=C=S)c3c4ncc(F)cc4c5C(=O)NC(=O)c5c3c2c1.C6CSCCSCCS6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)Oc1ccc2c(c1)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)N=C=S |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)Oc1ccc2c(c1)c3c4n2[Ru]56([N]7=C4C(=CC(=C7)F)C8=C3C(=O)NC8=O)([S]9CC[S]5CC[S]6CC9)N=C=S |
