VZ5
Summary
| Name: | (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate |
| Formula: | C20 H29 N O4 S |
| Formal charge: | 0 |
| Formula weight: | 379.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate |
| OpenEye OEToolkits | 1.7.0 | [(8R,9S,13S,14S,17S)-2-ethyl-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2O)C3CC4)C)N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O |
| SMILES | CACTVS | 3.370 | CCc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4O)C |
| InChI | InChI | 1.03 | InChI=1S/C20H29NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17,19,22H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | POSDSPVRJAJSEI-SSGANFLRSA-N |
