(13S,14S,16R)-3,16-Dihydroxy-13-Methyl-12,14,15,16-Tetrahydro-11H-Cyclopenta[a]Phenanthren-17-One
[CAS# 131944-03-1]

Identification

• Name: (13S,14S,16R)-3,16-Dihydroxy-13-Methyl-12,14,15,16-Tetrahydro-11H-Cyclopenta[a]Phenanthren-17-One
• Synonyms: 16-Hydroxyequilenin; Estra-1,3,5,7,9-Pentaen-17-One, 3,16-Dihydroxy-, (16Alpha)-
• Molecular Formula: C₁₈H₁₈O₃
• Molecular Weight: 282.34
• CAS Registry Number: 131944-03-1
• SMILES: [C@@]34(CCC1=C(C=CC2=CC(=CC=C12)O)[C@@H]3C[C@H](C4=O)O)C
• InChI: 1S/C18H18O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-5,8,15-16,19-20H,6-7,9H2,1H3/t15-,16+,18-/m0/s1
• InChIKey: LQWLXDFIJGWIMM-JZXOWHBKSA-N

Properties

• Density: 1.336g/cm³ (Cal.)
• Boiling point: 523.901°C at 760 mmHg (Cal.)
• Flash point: 284.725°C (Cal.)