21-Hydroxy-3,20-dioxopregn-4-en-19-oic acid
[CAS# 81309-33-3]

Identification

• Name: 21-Hydroxy-3,20-dioxopregn-4-en-19-oic acid
• Synonyms: (8S,9S,10S,13S,14S,17S)-17-(2-Hydroxy-1-Oxoethyl)-13-Methyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthrene-10-Carboxylic Acid; (8S,9S,10S,13S,14S,17S)-17-Glycoloyl-3-Keto-13-Methyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthrene-10-Carboxylic Acid; (8S,9S,10S,13S,14S,17S)-17-(2-Hydroxyethanoyl)-13-Methyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthrene-10-Carboxylic Acid
• Molecular Formula: C₂₁H₂₈O₅
• Molecular Weight: 360.45
• CAS Registry Number: 81309-33-3
• SMILES: [C@H]23[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C(=O)O)CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C
• InChI: 1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14-,15-,16-,17+,20-,21+/m0/s1
• InChIKey: RUPOMAOZPOVHQZ-XYNCURNNSA-N

Properties

• Density: 1.285g/cm³ (Cal.)
• Boiling point: 575.175°C at 760 mmHg (Cal.)
• Flash point: 315.699°C (Cal.)