C5H
Summary
| Name: | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid |
| Formula: | C27 H43 F3 O13 |
| Formal charge: | 0 |
| Formula weight: | 632.618 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[(1~{R},2~{R})-2-[(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)oxan-2-yl]oxycyclohexyl]oxy-oxan-4-yl]oxy-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H43F3O13/c28-27(29,30)23-19(34)18(33)20(35)25(43-23)40-13-8-4-5-9-14(13)41-26-21(36)22(17(32)16(11-31)42-26)39-15(24(37)38)10-12-6-2-1-3-7-12/h12-23,25-26,31-36H,1-11H2,(H,37,38)/t13-,14-,15+,16-,17+,18-,19+,20+,21-,22+,23-,25-,26-/m1/s1 |
| InChIKey | InChI | 1.03 | OYWZGUHJADSZQK-NGNDWVCUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C(F)(F)F)[C@H](O)[C@@H](O[C@@H](CC4CCCCC4)C(O)=O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH]([CH](O)[CH](O)[CH]3O)C(F)(F)F)[CH](O)[CH](O[CH](CC4CCCCC4)C(O)=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1CCC(CC1)C[C@@H](C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3CCCC[C@H]3O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C(F)(F)F)O)O)O)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1CCC(CC1)CC(C(=O)O)OC2C(C(OC(C2O)OC3CCCCC3OC4C(C(C(C(O4)C(F)(F)F)O)O)O)CO)O |
