1-[(8R,9S,13S,14S,17S)-2,4-Dibromo-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
[CAS# 137548-56-2]

Identification

• Name: 1-[(8R,9S,13S,14S,17S)-2,4-Dibromo-3,17-Dihydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
• Synonyms: 2,4-Dbaes; 2,4-Dibromo-17-Acetylestradiol
• Molecular Formula: C₂₀H₂₄Br₂O₃
• Molecular Weight: 472.22
• CAS Registry Number: 137548-56-2
• SMILES: [C@@H]23C1=CC(=C(C(=C1CC[C@H]2[C@H]4[C@](CC3)([C@](C(=O)C)(CC4)O)C)Br)O)Br
• InChI: 1S/C20H24Br2O3/c1-10(23)20(25)8-6-15-12-3-4-13-14(9-16(21)18(24)17(13)22)11(12)5-7-19(15,20)2/h9,11-12,15,24-25H,3-8H2,1-2H3/t11-,12+,15-,19-,20+/m0/s1
• InChIKey: CSLSXWGARNSDCM-XXAPIKHISA-N

Properties

• Density: 1.602g/cm³ (Cal.)
• Boiling point: 503.202°C at 760 mmHg (Cal.)
• Flash point: 258.127°C (Cal.)