A1JTP
Summary
| Name: | (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[(4-oxidanylidene-2,3-dihydro-1~{H}-cyclopenta[c]chromen-7-yl)oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(3-sulfamoylphenyl)oxane-2-carboxamide |
| Formula: | C27 H27 N5 O10 S |
| Formal charge: | 0 |
| Formula weight: | 613.596 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-[4-[(4-oxidanylidene-2,3-dihydro-1~{H}-cyclopenta[c]chromen-7-yl)oxymethyl]-1,2,3-triazol-1-yl]-~{N}-(3-sulfamoylphenyl)oxane-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H27N5O10S/c28-43(38,39)16-4-1-3-13(9-16)29-25(36)24-22(34)21(33)23(35)26(42-24)32-11-14(30-31-32)12-40-15-7-8-18-17-5-2-6-19(17)27(37)41-20(18)10-15/h1,3-4,7-11,21-24,26,33-35H,2,5-6,12H2,(H,29,36)(H2,28,38,39)/t21-,22+,23+,24+,26-/m1/s1 |
| InChIKey | InChI | 1.06 | MJZIDZPWSBTFPW-MHQFVSHOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[S](=O)(=O)c1cccc(NC(=O)[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@@H]2O)n3cc(COc4ccc5C6=C(CCC6)C(=O)Oc5c4)nn3)c1 |
| SMILES | CACTVS | 3.385 | N[S](=O)(=O)c1cccc(NC(=O)[CH]2O[CH]([CH](O)[CH](O)[CH]2O)n3cc(COc4ccc5C6=C(CCC6)C(=O)Oc5c4)nn3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)(=O)N)NC(=O)[C@@H]2[C@H]([C@H]([C@@H]([C@@H](O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C6=C5CCC6)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)S(=O)(=O)N)NC(=O)C2C(C(C(C(O2)n3cc(nn3)COc4ccc5c(c4)OC(=O)C6=C5CCC6)O)O)O |
