Description
IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate
InChI: InChI=1S/C32H46N2O8/c1-6-34-15-29(16-42-27(35)17-9-7-8-10-20(17)33)12-11-22(39-3)31-19-13-18-21(38-2)14-30(36,23(19)24(18)40-4)32(37,28(31)34)26(41-5)25(29)31/h7-10,18-19,21-26,28,36-37H,6,11-16,33H2,1-5H3/t18-,19-,21+,22+,23-,24+,25-,26+,28?,29+,30-,31+,32-/m1/s1
InChIKey: NNDHDYDFEDRMGH-CAEIVAEBSA-N
Canonical SMILES: CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Isomeric SMILES: CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N
Synonyms: Anthranoyllycoctonine; Inuline; 22413-78-1; Anthraniloyllycoctonine; CHEBI:2759; CHEMBL451362; C08659; [(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-aminobenzoate; …
Botanical Source: