Pregna-1,4-Diene-3,11,20-Trione
[CAS# 4368-11-0]

Identification

• Name: Pregna-1,4-Diene-3,11,20-Trione
• Synonyms: (8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-Dimethyl-7,8,9,12,14,15,16,17-Octahydro-6H-Cyclopenta[A]Phenanthrene-3,11-Quinone; (8S,9S,10R,13S,14S,17S)-17-Ethanoyl-10,13-Dimethyl-7,8,9,12,14,15,16,17-Octahydro-6H-Cyclopenta[A]Phenanthrene-3,11-Dione; Nsc63543
• Molecular Formula: C₂₁H₂₆O₃
• Molecular Weight: 326.43
• CAS Registry Number: 4368-11-0
• SMILES: [C@@H]1(C(=O)C)[C@]4(C)[C@@H](CC1)[C@@H]3CCC2=CC(=O)C=C[C@]2(C)[C@H]3C(=O)C4
• InChI: 1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h8-10,15-17,19H,4-7,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
• InChIKey: YZZVVLUNOZJXCM-DADBAOPHSA-N

Properties

• Density: 1.169g/cm³ (Cal.)
• Boiling point: 491.907°C at 760 mmHg (Cal.)
• Flash point: 211.61°C (Cal.)