A1IUU
Summary
| Name: | (2~{S})-3-cyclohexyl-1-(3-ethylazetidin-1-yl)-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: | C32 H55 N O12 |
| Formal charge: | 0 |
| Formula weight: | 645.779 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-3-cyclohexyl-1-(3-ethylazetidin-1-yl)-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/C32H55NO12/c1-3-18-14-33(15-18)30(40)22(13-19-9-5-4-6-10-19)42-29-25(36)23(16-34)45-32(28(29)39)44-21-12-8-7-11-20(21)43-31-27(38)26(37)24(35)17(2)41-31/h17-29,31-32,34-39H,3-16H2,1-2H3/t17-,20+,21+,22-,23+,24+,25-,26+,27-,28+,29-,31-,32+/m0/s1 |
| InChIKey | InChI | 1.06 | IKXUBGPKUZRQDK-LVVJVTIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1CN(C1)C(=O)[C@H](CC2CCCCC2)O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]4CCCC[C@H]4O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]3O |
| SMILES | CACTVS | 3.385 | CCC1CN(C1)C(=O)[CH](CC2CCCCC2)O[CH]3[CH](O)[CH](CO)O[CH](O[CH]4CCCC[CH]4O[CH]5O[CH](C)[CH](O)[CH](O)[CH]5O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC1CN(C1)C(=O)[C@H](CC2CCCCC2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4CCCC[C@H]4O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)CO)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1CN(C1)C(=O)C(CC2CCCCC2)OC3C(C(OC(C3O)OC4CCCCC4OC5C(C(C(C(O5)C)O)O)O)CO)O |
