Structural Complex
Chemical ID: OSV
IUPAC Name: RUTHENIUM OCTASPORINE 4
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1NC(=O)c2c1c1ccc[n]3->[Ru]45(<-[n-]6c7ccccc7c2c6c13)[S@]1CC[S@@]4CC[S@@]5CC1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C27 H25 F N4 O3 Ru S4
Molecular weight: 701.841
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 40
Systematic name
Program Version Descriptor
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
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