7FS
Summary
| Name: | (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol |
| Formula: | C27 H35 N O |
| Formal charge: | 0 |
| Formula weight: | 389.573 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9beta,13alpha,17beta)-17-{[4-(propan-2-yl)phenyl]amino}estra-1(10),2,4-trien-3-ol |
| OpenEye OEToolkits | 2.0.6 | (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-[(4-propan-2-ylphenyl)amino]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(O)cc2c(c1)C3C(CC2)C4C(CC3)(C(CC4)Nc5ccc(cc5)C(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H35NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-26,28-29H,6,10,12-15H2,1-3H3/t23-,24-,25+,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | LVNCYXCFAYKFQG-VKINHPFQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1ccc(N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1 |
| SMILES | CACTVS | 3.385 | CC(C)c1ccc(N[CH]2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1ccc(cc1)N[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1ccc(cc1)NC2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C |
