Fasciculic Acid B
[CAS# 126882-55-1]

Identification

• Name: Fasciculic Acid B
• Synonyms: 5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(1R,4R)-4,5-Dihydroxy-1,5-Dimethyl-Hexyl]-3,12-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-2-Yl]Oxy]-3-Hydroxy-3-Methyl-5-Oxo-Pentanoic Acid; 5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(1R,4R)-4,5-Dihydroxy-1,5-Dimethylhexyl]-3,12-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-2-Yl]Oxy]-3-Hydroxy-3-Methyl-5-Oxopentanoic Acid; 5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(1R,4R)-4,5-Dihydroxy-1,5-Dimethyl-Hexyl]-3,12-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-2-Yl]Oxy]-3-Hydroxy-5-Keto-3-Methyl-Valeric Acid
• Molecular Formula: C₃₆H₆₀O₉
• Molecular Weight: 636.86
• CAS Registry Number: 126882-55-1
• SMILES: [C@]34([C@](C2=C([C@@]1(C(C([C@@H](O)[C@H](OC(=O)CC(O)(CC(=O)O)C)C1)(C)C)CC2)C)C[C@@H]3O)(CC[C@@H]4[C@@H](CC[C@@H](O)C(O)(C)C)C)C)C
• InChI: 1S/C36H60O9/c1-20(10-13-26(37)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(42)24(45-29(41)19-33(6,44)18-28(39)40)17-34(25,7)23(22)16-27(38)36(21,35)9/h20-21,24-27,30,37-38,42-44H,10-19H2,1-9H3,(H,39,40)/t20-,21-,24-,25?,26-,27+,30+,33?,34-,35+,36+/m1/s1
• InChIKey: SWRXIGFQDQTNKP-RAOJVCEKSA-N

Properties

• Density: 1.217g/cm³ (Cal.)
• Boiling point: 767.603°C at 760 mmHg (Cal.)
• Flash point: 231.157°C (Cal.)