3alpha,20alpha-Dihydroxy-5beta-Pregnane 3-Glucuronide
[CAS# 1852-49-9]

Identification

• Name: 3alpha,20alpha-Dihydroxy-5beta-Pregnane 3-Glucuronide
• Synonyms: (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-Hydroxyethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-(1-Hydroxyethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-2-Tetrahydropyrancarboxylic Acid; (3Alpha,5Beta,20S)-20-Hydroxypregnan-3-Yl Beta-D-Glucopyranosiduronic Acid
• Molecular Formula: C₂₇H₄₄O₈
• Molecular Weight: 496.64
• CAS Registry Number: 1852-49-9
• SMILES: [C@@H]5(O[C@@H](O[C@H]4C[C@H]3CC[C@H]2[C@@H]1CC[C@@H]([C@]1(CC[C@@H]2[C@]3(CC4)C)C)[C@@H](O)C)[C@@H]([C@H]([C@@H]5O)O)O)C(=O)O
• InChI: 1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
• InChIKey: ZFFFJLDTCLJDHL-JQYCEVDMSA-N

Properties

• Density: 1.306g/cm³ (Cal.)
• Boiling point: 666.351°C at 760 mmHg (Cal.)
• Flash point: 217.199°C (Cal.)