UW8
Summary
| Name: | 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid |
| Formula: | C18 H18 O21 Ti |
| Formal charge: | 0 |
| Formula weight: | 618.19 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[3,8,8,12,12-pentakis(2-hydroxy-2-oxoethyl)-2,7,11-tris(oxidanylidene)-1,4,6,9,10,13-hexaoxa-5$l^{6}-titanaspiro[4.4^{5}.4^{5}]tridecan-3-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/3C6H7O7.Ti/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*1-2H2,(H,7,8)(H,9,10)(H,11,12);/q3*-1;+6/p-3 |
| InChIKey | InChI | 1.03 | MTEIPJBPJJNUGP-UHFFFAOYSA-K |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3 |
| SMILES | CACTVS | 3.385 | OC(=O)CC1(CC(O)=O)O[Ti]23(OC1=O)(OC(=O)C(CC(O)=O)(CC(O)=O)O2)OC(=O)C(CC(O)=O)(CC(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(C(=O)O)C1(C(=O)O[Ti]23(O1)(OC(=O)C(O2)(CC(=O)O)CC(=O)O)OC(=O)C(O3)(CC(=O)O)CC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C(=O)O)C1(C(=O)O[Ti]23(O1)(OC(=O)C(O2)(CC(=O)O)CC(=O)O)OC(=O)C(O3)(CC(=O)O)CC(=O)O)CC(=O)O |
