7EE
Summary
| Name: | (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol |
| Formula: | C26 H29 N O2 |
| Formal charge: | 0 |
| Formula weight: | 387.514 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (14beta,17alpha)-21-(4-aminophenyl)-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol |
| OpenEye OEToolkits | 2.0.6 | (8~{R},9~{S},13~{S},14~{S},17~{S})-17-[2-(4-aminophenyl)ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthrene-3,17-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4c(cc3CCC5C1C(C)(C(CC1)(C#Cc2ccc(N)cc2)O)CCC5c3c4)O |
| InChI | InChI | 1.03 | InChI=1S/C26H29NO2/c1-25-13-11-22-21-9-7-20(28)16-18(21)4-8-23(22)24(25)12-15-26(25,29)14-10-17-2-5-19(27)6-3-17/h2-3,5-7,9,16,22-24,28-29H,4,8,11-13,15,27H2,1H3/t22-,23-,24+,25+,26+/m1/s1 |
| InChIKey | InChI | 1.03 | FQPSDHHNLDJLLV-JMTTVTNBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#Cc5ccc(N)cc5 |
| SMILES | CACTVS | 3.385 | C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1CC[C]2(O)C#Cc5ccc(N)cc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#Cc5ccc(cc5)N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC12CCC3c4ccc(cc4CCC3C1CCC2(C#Cc5ccc(cc5)N)O)O |
