2TC
Summary
| Name: | (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-CARBONITRILE |
| Synonyms: | 7-CHLOR-2-CYANO-ISO-TETRACYCLINE |
| Formula: | C22 H21 Cl N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 460.864 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-carbonitrile |
| 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-carbonitrile |
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#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)[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)[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#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#N)O)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H21ClN2O7/c1-21(16-12(23)4-5-13(26)15(16)20(30)32-21)9-6-11-17(25(2)3)18(28)10(8-24)19(29)22(11,31)14(27)7-9/h4-5,9,11,17,26,28,31H,6-7H2,1-3H3/t9-,11-,17-,21-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | LLGMOYSDYFLOGF-REEKZYMCSA-N |
