3QZ
Summary
| Name: | (9beta)-17-hydroxypregn-4-ene-3,20-dione |
| Formula: | C21 H30 O3 |
| Formal charge: | 0 |
| Formula weight: | 330.461 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (9beta)-17-hydroxypregn-4-ene-3,20-dione |
| OpenEye OEToolkits | 1.7.0 | (8R,9S,10R,13S,14S,17R)-17-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C4C(CC1)(C2C(C3C(C)(CC2)C(O)(C(=O)C)CC3)CC4)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
| SMILES | CACTVS | 3.370 | CC(=O)[C]1(O)CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O |
| InChI | InChI | 1.03 | InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | DBPWSSGDRRHUNT-CEGNMAFCSA-N |
