21-Hydroxy-5B-Pregnane-3,11,20-Trione
[CAS# 10417-86-4]

Identification

• Name: 21-Hydroxy-5B-Pregnane-3,11,20-Trione
• Synonyms: (5R,8S,9S,10S,13S,14S,17S)-17-(2-Hydroxy-1-Oxoethyl)-10,13-Dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,11-Dione; (5R,8S,9S,10S,13S,14S,17S)-17-Glycoloyl-10,13-Dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,11-Quinone; (5R,8S,9S,10S,13S,14S,17S)-17-(2-Hydroxyethanoyl)-10,13-Dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthrene-3,11-Dione
• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.47
• CAS Registry Number: 10417-86-4
• SMILES: [C@H]3(C(=O)CO)CC[C@H]4[C@@H]2CC[C@H]1[C@](CCC(=O)C1)([C@H]2C(=O)C[C@]34C)C
• InChI: 1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16-,19-,20+,21+/m1/s1
• InChIKey: ZDUVZJUTJOBJHS-XYEQKYNMSA-N

Properties

• Density: 1.171g/cm³ (Cal.)
• Boiling point: 507.408°C at 760 mmHg (Cal.)
• Flash point: 274.761°C (Cal.)