SITOINDOSIDE IV

98941-86-7

MFCD01725324

C57 H100 O12

977.405

InChI=1S/C57H100O12/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-45(58)69-54-51(64)49(62)48(61)50(63)53(54)66-34-44-46(59)47(60)52(65)55(68-44)67-39-29-31-56(6)38(33-39)25-26-40-42-28-27-41(57(42,7)32-30-43(40)56)36(5)23-24-37(9-2)35(3)4/h25,35-37,39-44,46-55,59-65H,8-24,26-34H2,1-7H3/t36-,37-,39+,40+,41-,42+,43+,44-,46-,47+,48+,49+,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1

InChIKey=IWPRSBXDWFAINE-OJGOHSEFSA-N

CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)CC[C@@H]6[C@H](C)CC[C@@H](CC)C(C)C)C)C)O)O)O)O)O)O)O

pro_donors:7

pro_acceptors:12

XLogP3:13.0

Bulk/Fine:F