Y7K
Summary
| Name: | (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol |
| Formula: | C22 H41 N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 475.576 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,4R,4aS,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)-4-({[2-(oxan-4-yl)ethyl]amino}methyl)octahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4a,7,9(10aH)-tetrol |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S},5~{R},7~{R},8~{S},10~{R},11~{S},12~{S},13~{R},14~{S})-5-methyl-11,13-bis(methylamino)-7-[[2-(oxan-4-yl)ethylamino]methyl]-2,4,9-trioxatricyclo[8.4.0.0^{3,8}]tetradecane-7,8,12,14-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC1OC2OC3C(OC2(O)C(O)(CNCCC2CCOCC2)C1)C(NC)C(O)C(NC)C3O |
| InChI | InChI | 1.06 | InChI=1S/C22H41N3O8/c1-12-10-21(28,11-25-7-4-13-5-8-30-9-6-13)22(29)20(31-12)32-19-17(27)14(23-2)16(26)15(24-3)18(19)33-22/h12-20,23-29H,4-11H2,1-3H3/t12-,14-,15+,16+,17+,18-,19-,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | LKCDGONKFJKONL-WUYRLSBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)C[C@@]3(O)CNCCC4CCOCC4)O[C@@H]2[C@H]1O |
| SMILES | CACTVS | 3.385 | CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)C[C]3(O)CNCCC4CCOCC4)O[CH]2[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@]([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)(CNCCC4CCOCC4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)(CNCCC4CCOCC4)O |
