20a-Hydroxy-3-oxopregn-4-en-21-oic acid
[CAS# 2681-56-3]

Identification

• Name: 20a-Hydroxy-3-oxopregn-4-en-21-oic acid
• Synonyms: (2R)-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-Hydroxy-Acetic Acid; (2R)-2-Hydroxy-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; (2R)-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-Hydroxy-Ethanoic Acid
• Molecular Formula: C₂₁H₃₀O₄
• Molecular Weight: 346.47
• CAS Registry Number: 2681-56-3
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@H](CC4)[C@@H](O)C(=O)O)C
• InChI: 1S/C21H30O4/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/h11,14-18,23H,3-10H2,1-2H3,(H,24,25)/t14-,15-,16-,17+,18+,20-,21-/m0/s1
• InChIKey: IOLANHYQSJTGAC-WGKOQXAXSA-N

Properties

• Density: 1.219g/cm³ (Cal.)
• Boiling point: 537.261°C at 760 mmHg (Cal.)
• Flash point: 292.795°C (Cal.)