1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-Dihydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[a]Phenanthren-17-Yl]-2-Hydroxyethanone
[CAS# 1167-48-2]

Identification

• Name: 1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-Dihydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[a]Phenanthren-17-Yl]-2-Hydroxyethanone
• Synonyms: 1-[(3S,8R,9S,10R,13S,14S,17R)-3,17-Dihydroxy-10,13-Dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Hydroxy-Ethanone; 17, 21-Dihydroxypregnenolone; 3Beta,17,21-Trihydroxypregn-5-En-20-One
• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.48
• CAS Registry Number: 1167-48-2
• SMILES: [C@@H]4(CC[C@]2(C(=CC[C@H]3[C@@H]1CC[C@](C(CO)=O)([C@@]1(C)CC[C@H]23)O)C4)C)O
• InChI: 1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
• InChIKey: JNHJGXQUDOYJAK-IYRCEVNGSA-N

Properties

• Density: 1.225g/cm³ (Cal.)
• Boiling point: 519.186°C at 760 mmHg (Cal.)
• Flash point: 281.876°C (Cal.)