GAMBIERIC ACID A

138434-64-7

MFCD01725789

C59 H92 O16

1057.36

InChI=1S/C59H92O16/c1-31(20-32(2)29-60)21-42-34(4)22-48-56(7,74-42)28-45-53(71-48)54(64)59(10)50(69-45)27-44-52(75-59)33(3)12-11-13-40-39(67-44)16-17-46-57(8,72-40)30-58(9)49(70-46)26-43-41(73-58)18-19-55(6,65)47(68-43)25-36(61)24-37-14-15-38(66-37)35(5)23-51(62)63/h11-12,20,32-33,35-50,52-54,60-61,64-65H,4,13-19,21-30H2,1-3,5-10H3,(H,62,63)/b12-11+,31-20+

InChIKey=VRIQTFJBNDBYPS-ZASJAFMTSA-N

CC1/C=C/CC2C(CCC3C(O2)(CC4(C(O3)CC5C(O4)CCC(C(O5)CC(CC6CCC(O6)C(C)CC(=O)O)O)(C)O)C)C)OC7C1OC8(C(C7)OC9CC1(C(CC(=C)C(O1)C/C(=C/C(C)CO)/C)OC9C8O)C)C

H bond donor:5

H bond acceptor:16

XLogP3:2.0

Bulk/Fine:F