5B-Androstane-3,17-Dione
[CAS# 1229-12-5]

Identification

• Name: 5B-Androstane-3,17-Dione
• Synonyms: (5R,8R,9S,10S,13S,14S)-10,13-Dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,17-Quinone; Lmst02020058; 5Beta-Androstane-3,17-Dione
• Molecular Formula: C₁₉H₂₈O₂
• Molecular Weight: 288.43
• CAS Registry Number: 1229-12-5
• SMILES: [C@H]23[C@@H]([C@@]1([C@@H](CC(=O)CC1)CC2)C)CC[C@]4([C@H]3CCC4=O)C
• InChI: 1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
• InChIKey: RAJWOBJTTGJROA-QJISAEMRSA-N

Properties

• Density: 1.1±0.1g/cm³ (Cal.)
• Boiling point: 411.2±38.0°C at 760 mmHg (Cal.)
• Flash point: 153.9±23.8°C (Cal.)

References

• (1): A. Anthony, M. Jaskolski, A. Nangia and G. R. Desiraju. 5[beta]-Androstan-3,17-dione, Acta Cryst. (1998). C54, 1898-1900