A1H70
Summary
| Name: | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid |
| Formula: | C20 H22 Cl2 N2 O5 S |
| Formal charge: | 0 |
| Formula weight: | 473.37 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},4~{S},7~{S},8~{S},9~{R})-13-[3,5-bis(chloranyl)phenyl]sulfonyl-8-ethenyl-2-oxidanylidene-3,13-diazatricyclo[7.3.1.0^{3,7}]tridecane-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H22Cl2N2O5S/c1-2-14-15-6-7-18(20(26)27)23(15)19(25)17-5-3-4-16(14)24(17)30(28,29)13-9-11(21)8-12(22)10-13/h2,8-10,14-18H,1,3-7H2,(H,26,27)/t14-,15-,16+,17-,18-/m0/s1 |
| InChIKey | InChI | 1.06 | SRHNUYKTBCXYAO-JCECYMMASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H]1CC[C@H]2[C@H](C=C)[C@H]3CCC[C@H](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH]1CC[CH]2[CH](C=C)[CH]3CCC[CH](N3[S](=O)(=O)c4cc(Cl)cc(Cl)c4)C(=O)N12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C=C[C@@H]1[C@H]2CCC[C@H](N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4[C@H]1CC[C@H]4C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C=CC1C2CCCC(N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)C(=O)N4C1CCC4C(=O)O |
