CB7
Summary
| Name: | (1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE |
| Formula: | C25 H22 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 482.569 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | (1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@@H]1C[C@](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[C@H]1O)Cc4ccc5sccc5c4 |
| SMILES | CACTVS | 3.352 | O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc2c(ccs2)cc1CC3=C([C@H]([C@@H](C[C@@]3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5 |
| SMILES | OpenEye OEToolkits | 1.6.1 | c1cc2c(ccs2)cc1CC3=C(C(C(CC3(C(=O)O)O)O)O)OCc4ccc5c(c4)ccs5 |
| InChI | InChI | 1.03 | InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | MGSLLSIRNDMRFT-RZTXVSJASA-N |
