5-alpha-Pregnan-3-beta,17,21-Triol-11,20-Dione
[CAS# 547-77-3]

Identification

• Name: 5-alpha-Pregnan-3-beta,17,21-Triol-11,20-Dione
• Synonyms: (3R,5S,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,5S,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,5S,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: 547-77-3
• EINECS: 208-936-3
• SMILES: [C@@]14(C)[C@H]([C@H]2[C@H](C(C1)=O)[C@]3(C)[C@@H](CC2)C[C@@H](CC3)O)CC[C@@]4(C(CO)=O)O
• 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-/m0/s1
• InChIKey: SYGWGHVTLUBCEM-TUJFWAKLSA-N

Properties

• Density: 1.249g/cm³ (Cal.)
• Boiling point: 544.468°C at 760 mmHg (Cal.)
• Flash point: 297.149°C (Cal.)