CI2
Summary
| Name: | (5BETA)-PREGNANE-3,20-DIONE |
| Formula: | C21 H32 O2 |
| Formal charge: | 0 |
| Formula weight: | 316.478 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5alpha,8alpha,10alpha,14beta,17alpha)-pregnane-3,20-dione |
| OpenEye OEToolkits | 1.5.0 | (5R,8R,9S,10S,13S,14S,17S)-17-ethanoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.341 | CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4CC(=O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C |
| InChI | InChI | 1.03 | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1 |
| InChIKey | InChI | 1.03 | XMRPGKVKISIQBV-XWOJZHJZSA-N |
