Fasciculic Acid C
[CAS# 126882-56-2]

Identification

• Name: Fasciculic Acid C
• Synonyms: 2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(1R,4R)-4,5-Dihydroxy-1-(Hydroxymethyl)-5-Methyl-Hexyl]-2,12-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-3-Hydroxy-3-Methyl-5-Oxo-Pentanoyl]Amino]Acetic Acid; 2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(1R,4R)-4,5-Dihydroxy-1-(Hydroxymethyl)-5-Methylhexyl]-2,12-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-3-Hydroxy-3-Methyl-1,5-Dioxopentyl]Amino]Acetic Acid; 2-[[5-[[(2R,3R,10S,12S,13R,14S,17R)-17-[(1R,4R)-4,5-Dihydroxy-5-Methyl-1-Methylol-Hexyl]-2,12-Dihydroxy-4,4,10,13,14-Pentamethyl-2,3,5,6,7,11,12,15,16,17-Decahydro-1H-Cyclopenta[A]Phenanthren-3-Yl]Oxy]-3-Hydroxy-5-Keto-3-Methyl-Pentanoyl]Amino]Acetic Acid
• Molecular Formula: C₃₈H₆₃NO₁₁
• Molecular Weight: 709.92
• CAS Registry Number: 126882-56-2
• SMILES: [C@]34([C@](C2=C([C@@]1(C(C([C@@H](OC(=O)CC(O)(CC(=O)NCC(=O)O)C)[C@H](O)C1)(C)C)CC2)C)C[C@@H]3O)(CC[C@@H]4[C@@H](CC[C@@H](O)C(O)(C)C)CO)C)C
• InChI: 1S/C38H63NO11/c1-33(2)26-11-10-23-24(15-28(43)38(8)22(13-14-37(23,38)7)21(20-40)9-12-27(42)34(3,4)48)36(26,6)16-25(41)32(33)50-31(47)18-35(5,49)17-29(44)39-19-30(45)46/h21-22,25-28,32,40-43,48-49H,9-20H2,1-8H3,(H,39,44)(H,45,46)/t21-,22+,25+,26?,27+,28-,32-,35?,36+,37-,38-/m0/s1
• InChIKey: IOMBMOCSWVAYQU-ZZNWQZPFSA-N

Properties

• Density: 1.276g/cm³ (Cal.)
• Boiling point: 898.541°C at 760 mmHg (Cal.)
• Flash point: 497.22°C (Cal.)