D2C
Summary
| Name: | (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE |
| Formula: | C21 H25 Cl N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 452.885 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,4S,4aR,5aS,6S,11R,11aS,12R,12aR)-7-chloro-4-(dimethylamino)-6,10,11,12-tetrahydroxy-1,3-dioxo-1,2,3,4,4a,5,5a,6,11,11a,12,12a-dodecahydrotetracene-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (4S,4aR,5aS,6S,12aR)-7-chloro-4-dimethylamino-6,10,11,12-tetrahydroxy-1,3-dioxo-4a,5,5a,6,11,11a,12,12a-octahydro-4H-tetracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c2c(c(Cl)ccc2O)C3O)C4O |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)[C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O)C1=O |
| SMILES | CACTVS | 3.341 | CN(C)[CH]1[CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)[CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C(=O)C(C1=O)C(=O)N)O)O)O)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C21H25ClN2O7/c1-24(2)15-6-5-7-11(17(27)10(6)19(29)14(20(15)30)21(23)31)18(28)13-9(25)4-3-8(22)12(13)16(7)26/h3-4,6-7,10-11,14-18,25-28H,5H2,1-2H3,(H2,23,31)/t6-,7+,10-,11+,14+,15+,16+,17+,18-/m1/s1 |
| InChIKey | InChI | 1.03 | DMSXRSJJYGANOR-VAVXRSHRSA-N |
