Alfaxalone mixture with alfadolone acetate
[CAS# 8067-82-1]

Identification

• Name: Alfaxalone mixture with alfadolone acetate
• Synonyms: (3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-Hydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-11-One; [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-Hydroxy-10,13-Dimethyl-11-Oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl] Acetate; Acetic Acid [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-Hydroxy-10,13-Dimethyl-11-Oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl] Ester; (3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-Hydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-11-One; Acetic Acid [2-[(3R,5S,8S,9S,10S,13S,14S,17S)-3-Hydroxy-11-Keto-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl] Ester; (3R,5S,8S,9S,10S,13S,14S,17S)-17-Acetyl-3-Hydroxy-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-11-One
• Molecular Formula: C₄₄H₆₆O₈
• Molecular Weight: 723.00
• CAS Registry Number: 8067-82-1
• SMILES: [C@@H]13[C@H]([C@H]2[C@](CC1=O)([C@H](CC2)C(=O)COC(=O)C)C)CC[C@@H]4[C@@]3(CC[C@@H](O)C4)C.[C@@H]57[C@H]([C@H]6[C@](CC5=O)([C@H](CC6)C(=O)C)C)CC[C@@H]8[C@@]7(CC[C@@H](O)C8)C
• InChI: 1S/C23H34O5.C21H32O3/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3;1-12(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/h14-18,21,25H,4-12H2,1-3H3;13-17,19,23H,4-11H2,1-3H3/t14-,15+,16-,17-,18+,21+,22-,23-;13-,14+,15-,16+,17-,19+,20-,21+/m00/s1
• InChIKey: YYPNLXNMXQFMHG-GSEHKNNPSA-N

Properties

• Boiling point: 523.6°C at 760 mmHg (Cal.)
• Flash point: 175.1°C (Cal.)