(17beta)-Estra-1,3,5(10)-triene-3,17-diol 17-benzoate
[CAS# 983-30-2]

Identification

• Name: (17beta)-Estra-1,3,5(10)-triene-3,17-diol 17-benzoate
• Synonyms: Benzoic Acid [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; 1,3,5(10)-Estratriene-3,17Beta-Diol 17-Benzoate; 17Beta-Estradiol Benzoate
• Molecular Formula: C₂₅H₂₈O₃
• Molecular Weight: 376.49
• CAS Registry Number: 983-30-2
• SMILES: [C@@H]23C1=CC=C(C=C1CC[C@H]2[C@H]4[C@](CC3)([C@H](CC4)OC(=O)C5=CC=CC=C5)C)O
• InChI: 1S/C25H28O3/c1-25-14-13-20-19-10-8-18(26)15-17(19)7-9-21(20)22(25)11-12-23(25)28-24(27)16-5-3-2-4-6-16/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
• InChIKey: AAGOOGMSOHOVSE-BZDYCCQFSA-N

Properties

• Density: 1.222g/cm³ (Cal.)
• Boiling point: 532.091°C at 760 mmHg (Cal.)
• Flash point: 212.378°C (Cal.)