21-[3-(Benzoylamino)-2-Methyl-1-Oxopropoxy]-16,17-[[[4-(Dimethylamino)Phenyl]Methylene]Bis(Oxy)]-9-Fluoro-11-Hydroxypregna-1,4-Diene-3,20-Dione
[CAS# 51241-99-7]

Identification

• Name: 21-[3-(Benzoylamino)-2-Methyl-1-Oxopropoxy]-16,17-[[[4-(Dimethylamino)Phenyl]Methylene]Bis(Oxy)]-9-Fluoro-11-Hydroxypregna-1,4-Diene-3,20-Dione
• Synonyms: Pregna-1,4-Diene-3,20-Dione, 21-(3-(Benzoylamino)-2-Methyl-1-Oxopropoxy)-16,17-(((4-(Dimethylamino)Phenyl)Methylene)Bis(Oxy))-9-Fluoro-11-Hydroxy-; Tbi-Pab
• Molecular Formula: C₄₁H₄₇FN₂O₈
• Molecular Weight: 714.83
• CAS Registry Number: 51241-99-7
• SMILES: [C@H]25[C@@]([C@@]1(OC(OC1C2)C3=CC=C(N(C)C)C=C3)C(=O)COC(=O)C(CNC(=O)C4=CC=CC=C4)C)(CC(O)C6(F)[C@H]5CCC7=CC(=O)C=C[C@]67C)C
• InChI: 1S/C41H47FN2O8/c1-24(22-43-35(48)25-9-7-6-8-10-25)36(49)50-23-33(47)41-34(51-37(52-41)26-11-14-28(15-12-26)44(4)5)20-31-30-16-13-27-19-29(45)17-18-38(27,2)40(30,42)32(46)21-39(31,41)3/h6-12,14-15,17-19,24,30-32,34,37,46H,13,16,20-23H2,1-5H3,(H,43,48)/t24?,30-,31-,32?,34?,37?,38-,39-,40?,41+/m0/s1
• InChIKey: NHLSSOMFJSWGTD-VYWRQCFVSA-N

Properties

• Density: 1.33g/cm³ (Cal.)
• Boiling point: 877.42°C at 760 mmHg (Cal.)
• Flash point: 484.446°C (Cal.)