BREVETOXIN PBTX-1

98112-41-5

MFCD00214101

C49 H70 O13

867.079

InChI=1S/C49H70O13/c1-26-17-36-39(22-45(52)58-36)57-44-21-38-40(62-48(44,4)23-26)18-28(3)46-35(55-38)11-7-6-10-31-32(59-46)12-8-14-34-33(54-31)13-9-15-43-49(5,61-34)24-42-37(56-43)20-41-47(60-42)30(51)19-29(53-41)16-27(2)25-50/h6-8,14,25-26,28-44,46-47,51H,2,9-13,15-24H2,1,3-5H3/b7-6-,14-8-/t26-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,46-,47+,48-,49+/m1/s1

InChIKey=MGVIMUPHKPHTKF-HQUFVKSZSA-N

C[C@@H]1C[C@H]2[C@@H](CC(=O)O2)O[C@H]3C[C@@H]4[C@H](C[C@@H]([C@@H]5[C@@H](O4)C/C=C\C[C@@H]6[C@@H](O5)C/C=C\[C@@H]7[C@@H](O6)CCC[C@@H]8[C@@](O7)(C[C@@H]9[C@@H](O8)C[C@@H]2[C@@H](O9)[C@H](C[C@H](O2)CC(=C)C=O)O)C)C)O[C@@]3(C1)C

H bond donor:1

H bond acceptor:13

XLogP3:1.0

Bulk/Fine:F