MKM
Summary
| Name: | 3beta-(2-Diethylaminoethoxy)androst-5-en-17-one |
| Formula: | C25 H41 N O2 |
| Formal charge: | 0 |
| Formula weight: | 387.599 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3alpha,8alpha,14beta)-3-[2-(diethylamino)ethoxy]androst-5-en-17-one |
| OpenEye OEToolkits | 2.0.7 | (3~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-[2-(diethylamino)ethoxy]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N(CCOC2CCC3(C1CCC4(C(C1CC=C3C2)CCC4=O)C)C)(CC)CC |
| InChI | InChI | 1.03 | InChI=1S/C25H41NO2/c1-5-26(6-2)15-16-28-19-11-13-24(3)18(17-19)7-8-20-21-9-10-23(27)25(21,4)14-12-22(20)24/h7,19-22H,5-6,8-17H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | DMZCCFMMPHJWQY-BKWLFHPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)CCO[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CC=C2C1 |
| SMILES | CACTVS | 3.385 | CCN(CC)CCO[CH]1CC[C]2(C)[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CC=C2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCO[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCN(CC)CCOC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4=O)C)C |
