Avenacin A-1
[CAS# 90547-90-3]

Identification

• Name: Avenacin A-1
• Synonyms: 3Beta-{[Beta-D-Glucopyranosyl-(1->2)-[Beta-D-Glucopyranosyl-(1->4)]-Alpha-L-Arabinopyranosyl]Oxy}-16Beta,23-Dihydroxy-30-Oxo-12Beta,13-Epoxyoleanan-21Beta-Yl 2-(Methylamino)Benzoate; Chebi:27408; Avenacin A-1
• Molecular Formula: C₅₅H₈₃NO₂₁
• Molecular Weight: 1094.25
• CAS Registry Number: 90547-90-3
• SMILES: [C@]238[C@]([C@@]1(CC[C@@H]7[C@@]([C@H]1C[C@H]2O3)(CC[C@H](O[C@H]5[C@H](O[C@H]4[C@@H]([C@@H](O)[C@@H]([C@H](O4)CO)O)O)[C@@H](O)[C@H](CO5)O[C@H]6[C@@H]([C@@H](O)[C@@H]([C@H](O6)CO)O)O)[C@]7(CO)C)C)C)(C[C@@H]([C@@]%10([C@H]8C[C@]([C@@H](OC(C9=CC=CC=C9NC)=O)
• InChI: 1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(
• InChIKey: SYXUBXTYGFJFEH-PFTGTSLFSA-N

Properties

• Density: 1.471g/cm³ (Cal.)