Des-methyl avenacin a-1

Structural Information

Molecular Formula

C₅₄H₈₁NO₂₁

SMILES

C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7N)(C)C=O)C)O)C)O4)C)(C)CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C54H81NO21/c1-48(22-58)16-31-50(3,18-35(48)73-44(68)24-9-7-8-10-25(24)55)32(60)17-53(6)52(5)14-11-29-49(2,30(52)15-34-54(31,53)76-34)13-12-33(51(29,4)23-59)74-47-43(75-46-42(67)40(65)37(62)27(20-57)71-46)38(63)28(21-69-47)72-45-41(66)39(64)36(61)26(19-56)70-45/h7-10,22,26-43,45-47,56-57,59-67H,11-21,23,55H2,1-6H3/t26-,27-,28+,29-,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,48+,49+,50+,51+,52-,53+,54-/m1/s1

InChIKey

CHCABZDCRBQQCY-TZLKGKMXSA-N

Compound name

[(1S,3R,5R,6R,9S,10R,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 2-aminobenzoate

Related CIDs

• CID 90658623