5-Bromo-3,6-Dihydroxyandrostan-17-One-3-Acetate
[CAS# 4229-69-0]

Identification

• Name: 5-Bromo-3,6-Dihydroxyandrostan-17-One-3-Acetate
• Synonyms: Acetic Acid [(3S,5R,6R,8S,9S,10R,13S,14S)-5-Bromo-6-Hydroxy-10,13-Dimethyl-17-Oxo-2,3,4,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; Acetic Acid [(3S,5R,6R,8S,9S,10R,13S,14S)-5-Bromo-6-Hydroxy-17-Keto-10,13-Dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,5R,6R,8S,9S,10R,13S,14S)-5-Bromo-6-Hydroxy-10,13-Dimethyl-17-Oxo-2,3,4,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ethanoate
• Molecular Formula: C₂₁H₃₁BrO₄
• Molecular Weight: 427.38
• CAS Registry Number: 4229-69-0
• SMILES: [C@@H]1(CC[C@]3([C@](C1)([C@@H](C[C@H]4[C@@H]2CCC([C@@]2(C)CC[C@H]34)=O)O)Br)C)OC(=O)C
• InChI: 1S/C21H31BrO4/c1-12(23)26-13-6-9-20(3)16-7-8-19(2)15(4-5-17(19)24)14(16)10-18(25)21(20,22)11-13/h13-16,18,25H,4-11H2,1-3H3/t13-,14-,15-,16-,18+,19-,20+,21-/m0/s1
• InChIKey: LWPBJOOGFJSAQQ-FWFZCRFUSA-N

Properties

• Density: 1.364g/cm³ (Cal.)
• Boiling point: 497.277°C at 760 mmHg (Cal.)
• Flash point: 254.544°C (Cal.)