3,20-Dioxopregn-4-en-21-oic acid
[CAS# 2681-57-4]

Identification

• Name: 3,20-Dioxopregn-4-en-21-oic acid
• Synonyms: 2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Acetic Acid; 2-Keto-2-[(8S,9S,10R,13S,14S,17S)-3-Keto-10,13-Dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Acetic Acid; 2-[(8S,9S,10R,13S,14S,17S)-10,13-Dimethyl-3-Oxo-1,2,6,7,8,9,11,12,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethanoic Acid
• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.45
• CAS Registry Number: 2681-57-4
• SMILES: [C@H]24[C@H]1[C@@]([C@H](CC1)C(=O)C(=O)O)(CC[C@@H]2[C@@]3(C(=CC(=O)CC3)CC4)C)C
• InChI: 1S/C21H28O4/c1-20-9-7-13(22)11-12(20)3-4-14-15-5-6-17(18(23)19(24)25)21(15,2)10-8-16(14)20/h11,14-17H,3-10H2,1-2H3,(H,24,25)/t14-,15-,16-,17+,20-,21-/m0/s1
• InChIKey: LWKCHEXQYCMNME-GQDVPIKJSA-N

Properties

• Density: 1.216g/cm³ (Cal.)
• Boiling point: 494.03°C at 760 mmHg (Cal.)
• Flash point: 266.679°C (Cal.)