SMI
Summary
| Name: | SPECTINOMYCIN |
| Synonyms: | (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol |
| Formula: | C14 H26 N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 350.365 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O1C3C(OC2(O)C1OC(C)CC2(O)O)C(NC)C(O)C(NC)C3O |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3(O)O)O[C@@H]2[C@H]1O |
| SMILES | CACTVS | 3.341 | CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3(O)O)O[CH]2[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CC([C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C14H26N2O8/c1-5-4-13(19,20)14(21)12(22-5)23-11-9(18)6(15-2)8(17)7(16-3)10(11)24-14/h5-12,15-21H,4H2,1-3H3/t5-,6-,7+,8+,9+,10-,11-,12+,14-/m1/s1 |
| InChIKey | InChI | 1.03 | JEBSYFSDBYNEEU-GOZOPVAMSA-N |
