PO1
Summary
| Name: | (9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE |
| Formula: | C19 H28 N2 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 460.565 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (9beta,17beta)-2-methoxyestra-1,3,5(10)-triene-3,17-diyl disulfamate |
| OpenEye OEToolkits | 1.5.0 | [(8R,9S,13S,14S,17S)-2-methoxy-13-methyl-17-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(Oc1cc4c(cc1OC)C3CCC2(C(CCC2OS(=O)(=O)N)C3CC4)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1cc2[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 | 3.341 | COc1cc2[CH]3CC[C]4(C)[CH](CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O)O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)N)OS(=O)(=O)N)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCC3c4cc(c(cc4CCC3C1CCC2OS(=O)(=O)N)OS(=O)(=O)N)OC |
| InChI | InChI | 1.03 | InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | AQSNIXKAKUZPSI-SSTWWWIQSA-N |
