A1IUS
Summary
| Name: | (2~{S})-1-(azetidin-1-yl)-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one |
| Formula: | C30 H51 N O12 |
| Formal charge: | 0 |
| Formula weight: | 617.725 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-(azetidin-1-yl)-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propan-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H51NO12/c1-16-22(33)24(35)25(36)29(39-16)41-18-10-5-6-11-19(18)42-30-26(37)27(23(34)21(15-32)43-30)40-20(28(38)31-12-7-13-31)14-17-8-3-2-4-9-17/h16-27,29-30,32-37H,2-15H2,1H3/t16-,18+,19+,20-,21+,22+,23-,24+,25-,26+,27-,29-,30+/m0/s1 |
| InChIKey | InChI | 1.06 | UUFNJILXNYOMPY-MHBUKUEVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC4CCCCC4)C(=O)N5CCC5)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[CH]2CCCC[CH]2O[CH]3O[CH](CO)[CH](O)[CH](O[CH](CC4CCCCC4)C(=O)N5CCC5)[CH]3O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CCCC[C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H](CC4CCCCC4)C(=O)N5CCC5)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)OC2CCCCC2OC3C(C(C(C(O3)CO)O)OC(CC4CCCCC4)C(=O)N5CCC5)O)O)O)O |
