ITC
Summary
| Name: | ISO-7-CHLORTETRACYCLINE |
| Synonyms: | (4S,4AS,6S,8AS)-6-[(1S)-7-CHLORO-4-HYDROXY-1-METHYL-3-OXO-1,3-DIHYDRO-2-BENZOFURAN-1-YL]-4-(DIMETHYLAMINO)-3,8A-DIHYDROXY-1,8-DIOXO-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-2-CARBOXAMIDE |
| 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,6S,8aS)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-4-(dimethylamino)-3,8a-dihydroxy-1,8-dioxo-1,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carboxamide |
| OpenEye OEToolkits | 1.6.1 | (4S,4aS,6S,8aS)-6-[(1S)-7-chloro-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-4-dimethylamino-3,8a-dihydroxy-1,8-dioxo-4a,5,6,7-tetrahydro-4H-naphthalene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C3CC(C2(OC(=O)c1c(O)ccc(Cl)c12)C)CC4C3(O)C(=O)C(C(=O)N)=C(O)C4N(C)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CN(C)[C@H]1[C@@H]2C[C@@H](CC(=O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[C@]3(C)OC(=O)c4c(O)ccc(Cl)c34 |
| SMILES | CACTVS | 3.352 | CN(C)[CH]1[CH]2C[CH](CC(=O)[C]2(O)C(=O)C(=C1O)C(N)=O)[C]3(C)OC(=O)c4c(O)ccc(Cl)c34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@@]1(c2c(ccc(c2C(=O)O1)O)Cl)[C@H]3C[C@H]4[C@@H](C(=C(C(=O)[C@]4(C(=O)C3)O)C(=O)N)O)N(C)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1(c2c(ccc(c2C(=O)O1)O)Cl)C3CC4C(C(=C(C(=O)C4(C(=O)C3)O)C(=O)N)O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H23ClN2O8/c1-21(15-10(23)4-5-11(26)13(15)20(31)33-21)8-6-9-16(25(2)3)17(28)14(19(24)30)18(29)22(9,32)12(27)7-8/h4-5,8-9,16,26,28,32H,6-7H2,1-3H3,(H2,24,30)/t8-,9-,16-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | GFSLIMZISCAANG-AXVXPIMKSA-N |
