3,17-Diacetoxyestra-1,3,5(10)-Trien-2-Carboxylic Acid
[CAS# 6563-87-7]

Identification

• Name: 3,17-Diacetoxyestra-1,3,5(10)-Trien-2-Carboxylic Acid
• Synonyms: (8R,9S,13S,14S)-3,17-Diacetoxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthrene-2-Carboxylic Acid; 3,17-Diacetoxyestra-1,3,5(10)-Trien-2-Carboxylic Acid; 3,17Beta-Diacetoxyestra-1,3,5(10)-Trien-2-Carboxylic Acid
• Molecular Formula: C₂₃H₂₈O₆
• Molecular Weight: 400.47
• CAS Registry Number: 6563-87-7
• SMILES: [C@@H]23CCC1=C(C=C(C(=C1)OC(=O)C)C(=O)O)[C@H]2CC[C@]4([C@H]3CCC4OC(=O)C)C
• InChI: 1S/C23H28O6/c1-12(24)28-20-10-14-4-5-16-15(17(14)11-18(20)22(26)27)8-9-23(3)19(16)6-7-21(23)29-13(2)25/h10-11,15-16,19,21H,4-9H2,1-3H3,(H,26,27)/t15-,16+,19-,21?,23-/m0/s1
• InChIKey: AJVPDNOSAQOXAN-BBHHNLEESA-N

Properties

• Density: 1.278g/cm³ (Cal.)
• Boiling point: 526.997°C at 760 mmHg (Cal.)
• Flash point: 177.925°C (Cal.)