(8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-Dihydroxy-17-[2-(2-Isothiocyanatoethylsulfanyl)Acetyl]-10,13,16-Trimethyl-6,7,8,11,12,14,15,16-Octahydrocyclopenta[a]Phenanthren-3-One
[CAS# 131567-23-2]

Identification

• Name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-Dihydroxy-17-[2-(2-Isothiocyanatoethylsulfanyl)Acetyl]-10,13,16-Trimethyl-6,7,8,11,12,14,15,16-Octahydrocyclopenta[a]Phenanthren-3-One
• Synonyms: (8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-Dihydroxy-17-[2-(2-Isothiocyanatoethylthio)-1-Oxoethyl]-10,13,16-Trimethyl-6,7,8,11,12,14,15,16-Octahydrocyclopenta[A]Phenanthren-3-One; (8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-Dihydroxy-17-[2-(2-Isothiocyanatoethylthio)Acetyl]-10,13,16-Trimethyl-6,7,8,11,12,14,15,16-Octahydrocyclopenta[A]Phenanthren-3-One; (8S,9R,10S,11S,13S,14S,16R,17R)-9-Fluoro-11,17-Dihydroxy-17-[2-(2-Isothiocyanatoethylsulfanyl)Ethanoyl]-10,13,16-Trimethyl-6,7,8,11,12,14,15,16-Octahydrocyclopenta[A]Phenanthren-3-One
• Molecular Formula: C₂₅H₃₂FNO₄S₂
• Molecular Weight: 493.65
• CAS Registry Number: 131567-23-2
• SMILES: S=C=NCCSCC(=O)[C@]4(O)[C@@]3([C@H]([C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C3)C[C@H]4C)C
• InChI: 1S/C25H32FNO4S2/c1-15-10-19-18-5-4-16-11-17(28)6-7-22(16,2)24(18,26)20(29)12-23(19,3)25(15,31)21(30)13-33-9-8-27-14-32/h6-7,11,15,18-20,29,31H,4-5,8-10,12-13H2,1-3H3/t15-,18+,19+,20+,22+,23+,24+,25+/m1/s1
• InChIKey: WTZZZLTVUGGSLC-DCWIGXARSA-N

Properties

• Density: 1.374g/cm³ (Cal.)
• Boiling point: 654.701°C at 760 mmHg (Cal.)
• Flash point: 349.751°C (Cal.)