3,20-Allopregnanedione
[CAS# 7350-00-7]

Identification

• Name: 3,20-Allopregnanedione
• Synonyms: (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; Pregnane-3,20-Dione
• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.48
• CAS Registry Number: 7350-00-7
• SMILES: [C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(CC(=O)CC1)CC2)C)CC3)CC[C@@H]4C(=O)C)C
• 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+/m0/s1
• InChIKey: XMRPGKVKISIQBV-CVHNGYJVSA-N

Properties

• Density: 1.048g/cm³ (Cal.)
• Boiling point: 429.179°C at 760 mmHg (Cal.)
• Flash point: 160.329°C (Cal.)