Pregnane-3,6,17-Triol-20-One
[CAS# 641-79-2]

Identification

• Name: Pregnane-3,6,17-Triol-20-One
• Synonyms: Pregnan-20-One, 3,6,17-Trihydroxy-, (3Alpha,5Beta,6Alpha)-; Pregnane-3,6,17-Triol-20-One; 5Beta-Pregnane-3Alpha,6Alpha,17Alpha-Triol-20-One
• Molecular Formula: C₂₁H₃₄O₄
• Molecular Weight: 350.50
• CAS Registry Number: 641-79-2
• SMILES: [C@@H]23CC(C1CC(CC[C@@]1([C@H]2CC[C@]4([C@H]3CC[C@@]4(C(C)=O)O)C)C)O)O
• InChI: 1S/C21H34O4/c1-12(22)21(25)9-6-16-14-11-18(24)17-10-13(23)4-7-19(17,2)15(14)5-8-20(16,21)3/h13-18,23-25H,4-11H2,1-3H3/t13?,14-,15+,16+,17?,18?,19-,20+,21+/m1/s1
• InChIKey: XBKMYUZPSUAVAK-ADNUOLEGSA-N

Properties

• Density: 1.189g/cm³ (Cal.)
• Boiling point: 504.564°C at 760 mmHg (Cal.)
• Flash point: 273.042°C (Cal.)