(3a,5b,20R)-3,17,20-Trihydroxy-11-oxo-Pregnan-21-oic acid
[CAS# 52077-56-2]

Identification

• Name: (3a,5b,20R)-3,17,20-Trihydroxy-11-oxo-Pregnan-21-oic acid
• Synonyms: (2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-Dihydroxy-10,13-Dimethyl-11-Oxo-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Hydroxy-Acetic Acid; (2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-Dihydroxy-11-Keto-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Hydroxy-Acetic Acid; (2R)-2-[(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-Dihydroxy-10,13-Dimethyl-11-Oxo-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Hydroxy-Ethanoic Acid
• Molecular Formula: C₂₁H₃₂O₆
• Molecular Weight: 380.48
• CAS Registry Number: 52077-56-2
• SMILES: [C@H]1(CC[C@]3([C@@H](C1)CC[C@H]4[C@@H]2CC[C@]([C@H](C(=O)O)O)([C@@]2(C)CC([C@H]34)=O)O)C)O
• InChI: 1S/C21H32O6/c1-19-7-5-12(22)9-11(19)3-4-13-14-6-8-21(27,17(24)18(25)26)20(14,2)10-15(23)16(13)19/h11-14,16-17,22,24,27H,3-10H2,1-2H3,(H,25,26)/t11-,12-,13+,14+,16-,17+,19+,20+,21+/m1/s1
• InChIKey: WSGDQTSOKWCQOM-MLKYROJOSA-N

Properties

• Density: 1.309g/cm³ (Cal.)
• Boiling point: 594.014°C at 760 mmHg (Cal.)
• Flash point: 327.08°C (Cal.)