WZB
Summary
| Name: | (9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),2,4-TRIENE-3,17-DIYL DISULFAMATE |
| Synonyms: | 2-ETHYLESTRADIOL 3,17-O,O-BIS-SULFAMATE |
| Formula: | C20 H30 N2 O6 S2 |
| Formal charge: | 0 |
| Formula weight: | 458.592 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (9beta,13alpha,14beta,17alpha)-2-ethylestra-1(10),2,4-triene-3,17-diyl disulfamate |
| OpenEye OEToolkits | 1.6.1 | [(8R,9S,13S,14S,17S)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N |
| SMILES_CANONICAL | CACTVS | 3.352 | CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O |
| SMILES | CACTVS | 3.352 | CCc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)N)C |
| SMILES | OpenEye OEToolkits | 1.6.1 | CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4OS(=O)(=O)N)C |
| InChI | InChI | 1.03 | InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | LDOGEZTUWBORPG-SSGANFLRSA-N |
