2-Chloro-1-[(8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
[CAS# 30459-98-4]

Identification

• Name: 2-Chloro-1-[(8S,9S,10R,13S,14S,17S)-3-Hydroxy-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]Ethanone
• Synonyms: 21-Cpg; Pregn-5-En-20-One, 21-Chloro-3-Hydroxy-, (3Beta)-; 21-Chloropregnenolone
• Molecular Formula: C₂₁H₃₁ClO₂
• Molecular Weight: 350.93
• CAS Registry Number: 30459-98-4
• SMILES: [C@H]23[C@H]1[C@@]([C@H](CC1)C(=O)CCl)(CC[C@@H]2[C@@]4(C(=CC3)CC(O)CC4)C)C
• InChI: 1S/C21H31ClO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,23H,4-12H2,1-2H3/t14?,15-,16-,17-,18+,20-,21-/m0/s1
• InChIKey: PKGVHUPHLJLSIM-JIUSCHCVSA-N

Properties

• Density: 1.164g/cm³ (Cal.)
• Boiling point: 472.423°C at 760 mmHg (Cal.)
• Flash point: 239.513°C (Cal.)