XTC
Summary
| Name: | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| Synonyms: | 9-NITROTETRACYCLINE |
| Formula: | C21 H21 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 459.406 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-9-nitro-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-nitro-3,10,12,12a-tetrakis(oxidanyl)-1,11-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | [O-][N+](=O)c2c(O)c3C(=O)C1=C(O)C4(O)C(=O)C(=C(O)C(N(C)C)C4CC1Cc3cc2)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C21H21N3O9/c1-23(2)14-9-6-8-5-7-3-4-10(24(32)33)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(22)30/h3-4,8-9,14,25,27-28,31H,5-6H2,1-2H3,(H2,22,30)/t8-,9-,14-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | IEJWCNPEOOQYLP-CROFIWJMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1[CH]2C[CH]3Cc4ccc(c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O)C(N)=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4ccc(c(c4C(=O)C3=C([C@@]2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN(C)C1C2CC3Cc4ccc(c(c4C(=O)C3=C(C2(C(=O)C(=C1O)C(=O)N)O)O)O)[N+](=O)[O-] |
