WZC
Summary
| Name: | (13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-1,3,5(10)-TRIEN-17-YL SULFAMATE |
| Synonyms: | 2-METHOXYESTRADIOL 17-O-SULFAMATE |
| Formula: | C19 H27 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 381.486 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (13alpha,14beta,17alpha)-3-hydroxy-2-methoxyestra-1,3,5(10)-trien-17-yl sulfamate |
| OpenEye OEToolkits | 1.6.1 | [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-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)(OC4CCC3C2C(c1cc(OC)c(O)cc1CC2)CCC34C)N |
| SMILES_CANONICAL | CACTVS | 3.352 | COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)O[S](N)(=O)=O |
| SMILES | CACTVS | 3.352 | COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O)O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)O)OC |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)O)OC |
| InChI | InChI | 1.03 | InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | AOEHUXLJSHGXHN-SSTWWWIQSA-N |
