F0A
Summary
| Name: | 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide |
| Formula: | C27 H33 N O4 |
| Formal charge: | 0 |
| Formula weight: | 435.555 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(9beta,14beta,16alpha,17alpha)-3,17-dihydroxy-2-methoxyestra-1,3,5(10)-trien-16-yl]methyl}benzamide |
| OpenEye OEToolkits | 2.0.6 | 3-[[(8~{R},9~{S},13~{S},14~{S},16~{R},17~{S})-2-methoxy-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]methyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1cc(ccc1)CC4C(O)C3(CCC5c2cc(c(cc2CCC5C3C4)O)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C27H33NO4/c1-27-9-8-19-20(7-6-16-13-23(29)24(32-2)14-21(16)19)22(27)12-18(25(27)30)11-15-4-3-5-17(10-15)26(28)31/h3-5,10,13-14,18-20,22,25,29-30H,6-9,11-12H2,1-2H3,(H2,28,31)/t18-,19-,20+,22-,25-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | KFWAVTMEQBIVFP-YGIHYSQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](C[C@H]4[C@@H]3CCc2cc1O)Cc5cccc(c5)C(N)=O |
| SMILES | CACTVS | 3.385 | COc1cc2[CH]3CC[C]4(C)[CH](O)[CH](C[CH]4[CH]3CCc2cc1O)Cc5cccc(c5)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5cccc(c5)C(=O)N)O)OC |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CCC3c4cc(c(cc4CCC3C1CC(C2O)Cc5cccc(c5)C(=O)N)O)OC |
