3alpha,17,21-Trihydroxy-5-beta-Pregnane-11,20-Dione
[CAS# 53-05-4]

Identification

• Name: 3alpha,17,21-Trihydroxy-5-beta-Pregnane-11,20-Dione
• Synonyms: (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-Dihydroxy-17-(2-Hydroxy-1-Oxoethyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-11-One; (3R,5R,8S,9S,10S,13S,14S,17R)-17-Glycoloyl-3,17-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-11-One; (3R,5R,8S,9S,10S,13S,14S,17R)-3,17-Dihydroxy-17-(2-Hydroxyethanoyl)-10,13-Dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-11-One
• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.48
• CAS Registry Number: 53-05-4
• EINECS: 200-161-9
• SMILES: [C@H]13[C@@H]([C@@]2([C@H](CC1)C[C@H](O)CC2)C)C(=O)C[C@]4([C@H]3CC[C@]4(O)C(=O)CO)C
• InChI: 1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1
• InChIKey: SYGWGHVTLUBCEM-ZIZPXRJBSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 544.5±50.0°C at 760 mmHg (Cal.)
• Flash point: 297.1±26.6°C (Cal.)