(16alpha,17beta)-3,16,17-Trihydroxyestra-1,3,5(10)-trien-6-one
[CAS# 7323-86-6]

Identification

• Name: (16alpha,17beta)-3,16,17-Trihydroxyestra-1,3,5(10)-trien-6-one
• Synonyms: 6-KETOESTRIOL; ZINC04090532
• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.36
• CAS Registry Number: 7323-86-6
• SMILES: O=C3c1cc(O)ccc1[C@H]2CC[C@@]4([C@@H](O)[C@H](O)C[C@H]4[C@@H]2C3)C
• InChI: 1S/C18H22O4/c1-18-5-4-11-10-3-2-9(19)6-13(10)15(20)7-12(11)14(18)8-16(21)17(18)22/h2-3,6,11-12,14,16-17,19,21-22H,4-5,7-8H2,1H3/t11-,12-,14+,16-,17+,18+/m1/s1
• InChIKey: PYFIDTBVOMQKDC-XCYHEEQWSA-N

Properties

• Density: 1.337g/cm³ (Cal.)
• Boiling point: 502.16°C at 760 mmHg (Cal.)
• Flash point: 271.591°C (Cal.)