I7T
Summary
| Name: | 7-IODOTETRACYCLINE |
| Formula: | C21 H21 I N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 540.305 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| OpenEye OEToolkits | 1.6.1 | (4S,4aS,5aR,12aS)-4-dimethylamino-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(O)ccc(I)c3C4 |
| SMILES_CANONICAL | CACTVS | 3.352 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(I)ccc(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O |
| SMILES | CACTVS | 3.352 | CN(C)[CH]1[CH]2C[CH]3Cc4c(I)ccc(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)I |
| SMILES | OpenEye OEToolkits | 1.6.1 | CN(C)C1C2CC3Cc4c(ccc(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)I |
| InChI | InChI | 1.03 | InChI=1S/C21H21IN2O7/c1-24(2)15-9-6-7-5-8-10(22)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(23)30/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,23,30)/t7-,9-,15-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | HTASTNARVGFMKI-UVPAEMEASA-N |
