K93
Summary
| Name: | 9$l^{3},11-dioxa-1$l^{4},19$l^{4},22$l^{4},27$l^{4},28$l^{4}-pentaza-10$l^{7}-lutetanonacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,22}.0^{10,28}.0^{17,27}]octacosa-3(28),4,6,13(27),14,16-hexaene-8,12-dione |
| Formula: | C20 H24 Lu N5 O4 |
| Formal charge: | 2 |
| Formula weight: | 573.403 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (6-{[(1S,4R,7S)-4-{[6-(carboxy-kappaO)pyridin-2-yl-kappaN]methyl}-1,4,7-triazonan-1-yl-kappa~3~N~1~,N~4~,N~7~]methyl}pyridine-2-carboxylato-kappa~2~N,O)lutetium |
| OpenEye OEToolkits | 3.1.0.0 | 9$l^{3},11-dioxa-1$l^{4},19$l^{4},22$l^{4},27$l^{4},28$l^{4}-pentaza-10$l^{7}-lutetanonacyclo[17.5.2.1^{3,7}.1^{10,13}.0^{1,10}.0^{10,19}.0^{10,22}.0^{10,28}.0^{17,27}]octacosa-3(28),4,6,13(27),14,16-hexaene-8,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1[OH][Lu]23456OC(=O)c7cccc(CN85CC[NH]4CCN6(Cc4cccc1n43)CC8)n72 |
| InChI | InChI | 1.06 | InChI=1S/C20H25N5O4.Lu/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+1/p-1 |
| InChIKey | InChI | 1.06 | ZJNYWMGNALTZQP-UHFFFAOYSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(CN2CCNCCN(CC2)Cc3cccc(n3)C(=O)O[Lu])n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1C[N]23CC[N]45[Lu]267([NH]1CC4)([N]8=C(C3)C=CC=C8C(=O)[OH]6)[N]9=C(C=CC=C9C5)C(=O)O7 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1C[N]23CC[N]45[Lu]267([NH]1CC4)([N]8=C(C3)C=CC=C8C(=O)[OH]6)[N]9=C(C=CC=C9C5)C(=O)O7 |
