Avenacin b-2

Structural Information

Molecular Formula

C₅₄H₈₀O₂₀

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=C7)(C)C=O)C)O)C)O4)C)(C)C)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/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3/t26-,27-,28+,29+,30-,31-,32+,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43-,45+,46+,47+,49+,50+,51+,52-,53+,54-/m1/s1

InChIKey

RTMPAEPNXWUCGZ-ITFDNFFVSA-N

Compound name

[(1S,3R,5R,6R,9S,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-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate

Related CIDs

• CID 441908