NYU
Summary
| Name: | 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol |
| Formula: | C28 H37 N O3 |
| Formal charge: | 0 |
| Formula weight: | 435.598 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 11alpha-{4-[2-(dimethylamino)ethoxy]phenyl}estra-1(10),2,4-triene-3,17beta-diol |
| OpenEye OEToolkits | 2.0.7 | (8~{S},9~{R},11~{S},13~{S},14~{S},17~{S})-11-[4-[2-(dimethylamino)ethoxy]phenyl]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CN(C)CCOc1ccc(cc1)C1CC2(C)C(CCC2O)C2CCc3cc(O)ccc3C12 |
| InChI | InChI | 1.03 | InChI=1S/C28H37NO3/c1-28-17-24(18-4-8-21(9-5-18)32-15-14-29(2)3)27-22-11-7-20(30)16-19(22)6-10-23(27)25(28)12-13-26(28)31/h4-5,7-9,11,16,23-27,30-31H,6,10,12-15,17H2,1-3H3/t23-,24+,25-,26-,27+,28-/m0/s1 |
| InChIKey | InChI | 1.03 | VBPPJMXMMHJPDP-JZFZMOLRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)CCOc1ccc(cc1)[C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]24 |
| SMILES | CACTVS | 3.385 | CN(C)CCOc1ccc(cc1)[CH]2C[C]3(C)[CH](O)CC[CH]3[CH]4CCc5cc(O)ccc5[CH]24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]12C[C@@H]([C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)c5ccc(cc5)OCCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC12CC(C3c4ccc(cc4CCC3C1CCC2O)O)c5ccc(cc5)OCCN(C)C |
