PENGITOXIN

7242-04-8

MFCD00867125

C51 H74 O19

991.127

InChI=1S/C51H74O19/c1-24-46(67-31(8)56)37(63-27(4)52)20-43(61-24)69-48-26(3)62-44(21-39(48)65-29(6)54)70-47-25(2)60-42(19-38(47)64-28(5)53)68-34-13-15-49(9)33(18-34)11-12-36-35(49)14-16-50(10)45(32-17-41(57)59-23-32)40(66-30(7)55)22-51(36,50)58/h17,24-26,33-40,42-48,58H,11-16,18-23H2,1-10H3/t24-,25-,26-,33+,34-,35?,36?,37+,38+,39+,40-,42+,43+,44+,45?,46-,47-,48-,49-,50+,51-/m1/s1

InChIKey=JDYLJSDIEBHXPO-CUXKYYNWSA-N

C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC[C@@]3([C@H](C2)CCC4C3CC[C@@]5([C@]4(C[C@H](C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C)OC(=O)C

H bond donor:1

H bond acceptor:19

XLogP3:3.0

Bulk/Fine:F