KSA
Summary
| Name: | K-252A |
| Formula: | C27 H21 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 467.473 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@@]1(O)C[C@H]2O[C@]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 |
| SMILES | CACTVS | 3.341 | COC(=O)[C]1(O)C[CH]2O[C]1(C)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]12[C@](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)(C(=O)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | KOZFSFOOLUUIGY-SOLYNIJKSA-N |
