516-54-1
| Name | ALLOPREGNAN-3ALPHA-OL-20-ONE |
| CAS | 516-54-1 |
| EINECS(EC#) | 687-782-2 |
| Molecular Formula | C21H34O2 |
| MDL Number | MFCD00003677 |
| Molecular Weight | 318.49 |
| MOL File | 516-54-1.mol |
Chemical Properties
| Melting point | 176-178° |
| alpha | D +87.7° (abs alc) |
| Boiling point | 431.2±18.0 °C(Predicted) |
| density | 1.053±0.06 g/cm3(Predicted) |
| storage temp. | Store at RT |
| solubility | chloroform: 20 mg/mL, clear, colorless |
| form | White solid |
| pka | 15.12±0.70(Predicted) |
| color | white |
| Merck | 13,272 |
| BRN | 3211363 |
| Stability: | Stable for 2 years as supplied. Solutions in DMSO or ethanol may be stored at -20° for up to 1 month. |
| InChI | InChI=1/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/s3 |
| InChIKey | AURFZBICLPNKBZ-SYBPFIFISA-N |
| SMILES | [C@]12([H])CC[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@@]1([H])C[C@H](O)CC[C@]21C)C(=O)C |&1:0,4,6,9,11,15,18,22,r| |
| CAS DataBase Reference | 516-54-1(CAS DataBase Reference) |
