AV8
Summary
| Name: | 2-carboxamido-2-deacetyl-chelocardin |
| Synonyms: | (4S,4aR,12aR)-4-azanyl-6,9-dimethyl-3,10,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide amido-chelocardin |
| Formula: | C21 H20 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 412.393 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S},4~{a}~{R},12~{a}~{R})-4-azanyl-6,9-dimethyl-3,10,11,12~{a}-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-4~{a},5-dihydro-4~{H}-tetracene-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C21H20N2O7/c1-6-3-4-8-7(2)9-5-10-14(22)17(26)13(20(23)29)19(28)21(10,30)18(27)12(9)16(25)11(8)15(6)24/h3-4,10,14,24-26,30H,5,22H2,1-2H3,(H2,23,29)/t10-,14+,21-/m1/s1 |
| InChIKey | InChI | 1.06 | RKOLRLPHCAUUDK-JTWCOAEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc2c(C)c3C[C@@H]4[C@H](N)C(=C(C(N)=O)C(=O)[C@]4(O)C(=O)c3c(O)c2c1O)O |
| SMILES | CACTVS | 3.385 | Cc1ccc2c(C)c3C[CH]4[CH](N)C(=C(C(N)=O)C(=O)[C]4(O)C(=O)c3c(O)c2c1O)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c3c(c(c2c1O)O)C(=O)[C@@]4([C@H](C3)[C@@H](C(=C(C4=O)C(=O)N)O)N)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc2c(c3c(c(c2c1O)O)C(=O)C4(C(C3)C(C(=C(C4=O)C(=O)N)O)N)O)C |
