7PK
Summary
| Name: | (2~{S},4~{S},6~{R})-2-[(2~{S},3~{R},5~{S},6~{R})-3,5-bis(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-3-one |
| Formula: | C14 H26 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 334.365 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},6~{R})-2-[(2~{S},3~{R},5~{S},6~{R})-3,5-bis(methylamino)-2,4,6-tris(oxidanyl)cyclohexyl]oxy-6-methyl-4-oxidanyl-oxan-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H26N2O7/c1-5-4-6(17)9(18)14(22-5)23-13-11(20)7(15-2)10(19)8(16-3)12(13)21/h5-8,10-17,19-21H,4H2,1-3H3/t5-,6+,7-,8+,10+,11+,12-,13+,14+/m1/s1 |
| InChIKey | InChI | 1.03 | VKGOUJWNNSMSLM-MWLBSAGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H](O[C@@H]2O[C@H](C)C[C@H](O)C2=O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CN[CH]1[CH](O)[CH](NC)[CH](O)[CH](O[CH]2O[CH](C)C[CH](O)C2=O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@@H](C(=O)[C@@H](O1)OC2[C@@H]([C@H](C([C@H]([C@@H]2O)NC)O)NC)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(C(=O)C(O1)OC2C(C(C(C(C2O)NC)O)NC)O)O |
