CGT
Summary
| Name: | CARBA-GLUCOTROPAEOLIN |
| Synonyms: | (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE |
| Formula: | C15 H21 N O8 S2 |
| Formal charge: | 0 |
| Formula weight: | 407.459 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate |
| OpenEye OEToolkits | 1.5.0 | [[2-phenyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-ethylidene]amino] hydrogen sulfate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(O)O\N=C(/SC1CC(C(O)C(O)C1O)CO)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.341 | OC[CH]1C[CH](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1 |
| InChIKey | InChI | 1.03 | LZDZCEOFJWRJIA-GGASBGQWSA-N |
