HZJ
Summary
| Name: | (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate |
| Formula: | C18 H22 N2 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 426.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (14beta,17beta)-estra-1(10),2,4,6,8-pentaene-3,17-diyl disulfamate |
| OpenEye OEToolkits | 2.0.6 | [(13~{S},14~{R},17~{S})-13-methyl-3-sulfamoyloxy-11,12,14,15,16,17-hexahydrocyclopenta[a]phenanthren-17-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c23c(c1c(cc(cc1)OS(N)(=O)=O)cc2)CCC4(C(CCC34)OS(N)(=O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C18H22N2O6S2/c1-18-9-8-14-13-5-3-12(25-27(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(20,23)24/h2-5,10,16-17H,6-9H2,1H3,(H2,19,21,22)(H2,20,23,24)/t16-,17+,18+/m1/s1 |
| InChIKey | InChI | 1.03 | MTGRQPRNVVWIFJ-SQNIBIBYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[C@H]1CC[C@@H]2O[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | C[C]12CCc3c(ccc4cc(O[S](N)(=O)=O)ccc34)[CH]1CC[CH]2O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12CCc3c4ccc(cc4ccc3[C@H]1CC[C@@H]2OS(=O)(=O)N)OS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CCc3c4ccc(cc4ccc3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N |
