(17beta)-17-Ethynyl-3-methoxyestra-1,3,5(10)-triene-4,17-diol
[CAS# 65694-22-6]

Identification

• Name: (17beta)-17-Ethynyl-3-methoxyestra-1,3,5(10)-triene-4,17-diol
• Synonyms: 4-Hydroxy Mestranol
• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.43
• CAS Registry Number: 65694-22-6
• SMILES: COc4ccc3c(CC[C@@H]1[C@@H]3CC[C@]2(C)[C@@](O)(CC[C@@H]12)C#C)c4O
• InChI: 1S/C21H26O3/c1-4-21(23)12-10-17-15-5-6-16-13(7-8-18(24-3)19(16)22)14(15)9-11-20(17,21)2/h1,7-8,14-15,17,22-23H,5-6,9-12H2,2-3H3/t14-,15-,17+,20+,21+/m1/s1
• InChIKey: SRAITNKTWXKYDH-QOGIMEQTSA-N

Properties

• Density: 1.226g/cm³ (Cal.)
• Boiling point: 465.058°C at 760 mmHg (Cal.)
• Flash point: 235.059°C (Cal.)