CTC
Summary
| Name: | 7-CHLOROTETRACYCLINE |
| Formula: | C22 H23 Cl N2 O8 |
| Formal charge: | 0 |
| Formula weight: | 478.88 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S,4aS,5aS,6S,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (4S,4aS,5aS,6S,12aS)-7-chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1c4c(c(O)cc1)C(=O)C3=C(O)C2(O)C(=O)C(=C(O)C(N(C)C)C2CC3C4(O)C)C(=O)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[C@@]3(C)O |
| SMILES | CACTVS | 3.341 | CN(C)[CH]1[CH]2C[CH]3C(=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)C(=O)c4c(O)ccc(Cl)c4[C]3(C)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]1(c2c(ccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(c2c(ccc(c2C(=O)C3=C(C4(C(CC31)C(C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)Cl)O |
| InChI | InChI | 1.03 | InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | CYDMQBQPVICBEU-XRNKAMNCSA-N |
