BETA-POMPILIDOTOXIN

216064-36-7

MFCD03788007

C71 H124 N22 O17

1557.9

InChI=1S/C71H124N22O17/c1-11-40(9)56(93-62(103)44(23-16-17-27-72)86-69(110)57(41(10)12-2)92-59(100)43(73)22-18-28-80-70(76)77)68(109)82-35-54(96)83-48(31-38(5)6)63(104)89-50(33-42-20-14-13-15-21-42)65(106)90-51(34-55(97)98)66(107)85-46(25-26-53(74)95)61(102)88-49(32-39(7)8)64(105)91-52(36-94)67(108)84-45(24-19-29-81-71(78)79)60(101)87-47(58(75)99)30-37(3)4/h13-15,20-21,37-41,43-52,56-57,94H,11-12,16-19,22-36,72-73H2,1-10H3,(H2,74,95)(H2,75,99)(H,82,109)(H,83,96)(H,84,108)(H,85,107)(H,86,110)(H,87,101)(H,88,102)(H,89,104)(H,90,106)(H,91,105)(H,92,100)(H,93,103)(H,97,98)(H4,76,77,80)(H4,78,79,81)/t40-,41-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1

InChIKey=YBOJYGJMKPMNRC-QRIWDNSUSA-N

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)N

pro_donors:24

pro_acceptors:39

XLogP3:-12.0

Bulk/Fine:F

3