J0A
Summary
| Name: | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate |
| Formula: | C19 H22 N2 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 454.517 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (13alpha,17alpha)-2-methoxyestra-1,3,5,7,9,11-hexaene-3,17-diyl disulfamate |
| OpenEye OEToolkits | 2.0.6 | [(13~{S},14~{S},17~{S})-2-methoxy-13-methyl-3-sulfamoyloxy-14,15,16,17-tetrahydrocyclopenta[a]phenanthren-17-yl] sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1c(cc4c(c1)c2c(C3C(C=C2)(C(CC3)OS(=O)(=O)N)C)cc4)OS(=O)(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C19H22N2O7S2/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/h3-4,7-10,15,18H,5-6H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t15-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | MQPSRRDAYXSQTH-SNRMKQJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c(ccc3[C@@H]4CC[C@H](O[S](N)(=O)=O)[C@@]4(C)C=Cc23)cc1O[S](N)(=O)=O |
| SMILES | CACTVS | 3.385 | COc1cc2c(ccc3[CH]4CC[CH](O[S](N)(=O)=O)[C]4(C)C=Cc23)cc1O[S](N)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)[C@@H]1CC[C@@H]2OS(=O)(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12C=Cc3c(ccc4c3cc(c(c4)OS(=O)(=O)N)OC)C1CCC2OS(=O)(=O)N |
