(3a,5b,11b,20S)-3,11,17,20-Tetrahydroxy-Pregnan-21-oic acid
[CAS# 52077-59-5]

Identification

• Name: (3a,5b,11b,20S)-3,11,17,20-Tetrahydroxy-Pregnan-21-oic acid
• Synonyms: (2S)-2-Hydroxy-2-[(3R,5R,8S,9S,10S,11S,13S,14S,17R)-3,11,17-Trihydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]Ethanoic Acid; 3Alpha,11Beta,17,20-Tetrahydroxypregnan-21-Oic Acid; Cortolic Acid
• Molecular Formula: C₂₁H₃₄O₆
• Molecular Weight: 382.50
• CAS Registry Number: 52077-59-5
• 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)C[C@@H]([C@H]34)O)O)C)O
• InChI: 1S/C21H34O6/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/h11-17,22-24,27H,3-10H2,1-2H3,(H,25,26)/t11-,12-,13+,14+,15+,16-,17-,19+,20+,21+/m1/s1
• InChIKey: OLMLRNWYSYNMBM-RIEHMIHFSA-N

Properties

• Density: 1.313g/cm³ (Cal.)
• Boiling point: 594.021°C at 760 mmHg (Cal.)
• Flash point: 327.085°C (Cal.)