Cortolone-3-Glucuronide
[CAS# 95826-45-2]

Identification

• Name: Cortolone-3-Glucuronide
• Synonyms: Barium(+2) Cation; 6-[[17-(1,2-Dihydroxyethyl)-17-Hydroxy-10,13-Dimethyl-11-Oxo-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-2-Yl]Oxy]-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; Barium(+2) Cation; 6-[[17-(1,2-Dihydroxyethyl)
• Molecular Formula: C₂₇H₄₂BaO₁₁
• Molecular Weight: 679.96
• CAS Registry Number: 95826-45-2
• SMILES: [Ba++].C(C(C5(C4(CC(C3C2(CC(OC1C(C(C(C(O1)C(=O)O)O)O)O)CCC2CCC3C4CC5)C)=O)C)O)O)O
• InChI: 1S/C27H42O11.Ba/c1-25-9-13(37-24-21(33)19(31)20(32)22(38-24)23(34)35)5-3-12(25)4-6-14-15-7-8-27(36,17(30)11-28)26(15,2)10-16(29)18(14)25;/h12-15,17-22,24,28,30-33,36H,3-11H2,1-2H3,(H,34,35);/q;+2
• InChIKey: JFZNUBRLDQSHKU-UHFFFAOYSA-N

Properties

• Boiling point: 786.3°C at 760 mmHg (Cal.)
• Flash point: 258.8°C (Cal.)