1-[(2R,3R,10R,12R,13S,14S)-2,3,12-Trihydroxy-10,13-Dimethyl-2,3,6,9,11,12,14,15-Octahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
[CAS# 109237-00-5]

Identification

• Name: 1-[(2R,3R,10R,12R,13S,14S)-2,3,12-Trihydroxy-10,13-Dimethyl-2,3,6,9,11,12,14,15-Octahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
• Synonyms: 2-Alpha,3-Beta,12-Beta-Trihydroxypregna-4,7,16-Trien-20-One; Ccris 5225; Pregna-4,7,16-Trien-20-One, 2-Alpha,3-Beta,12-Beta-Trihydroxy-
• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.45
• CAS Registry Number: 109237-00-5
• SMILES: [C@]34([C@H](C2=CCC1=C[C@H]([C@@H](C[C@@]1(C2C[C@H]3O)C)O)O)CC=C4C(C)=O)C
• InChI: 1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16?,17+,18+,19+,20-,21+/m0/s1
• InChIKey: IWQKGRNFKYKJHS-VUZPHRLFSA-N

Properties

• Density: 1.271g/cm³ (Cal.)
• Boiling point: 553.95°C at 760 mmHg (Cal.)
• Flash point: 302.877°C (Cal.)