CORTINARIN B

89286-74-8

MFCD11983084

C57 H85 N13 O12 S

1176.44

InChI=1S/C57H85N13O12S/c1-8-31(6)46-56(82)66-41-28-83-57-34(44-35(67-57)19-14-21-42(44)72)26-40(52(78)68-45(30(4)5)55(81)62-37(20-15-23-59)49(75)63-38(24-29(2)3)51(77)69-46)65-50(76)39(25-33-16-10-9-11-17-33)64-48(74)36(18-12-13-22-58)61-43(73)27-60-54(80)47(32(7)71)70-53(41)79/h9-11,14,16-17,19,21,29-32,36-41,45-47,67,71-72H,8,12-13,15,18,20,22-28,58-59H2,1-7H3,(H,60,80)(H,61,73)(H,62,81)(H,63,75)(H,64,74)(H,65,76)(H,66,82)(H,68,78)(H,69,77)(H,70,79)/t31-,32+,36-,37-,38-,39-,40-,41-,45-,46-,47-/m0/s1

InChIKey=PGXKZKHHYPANPK-QPBAGGLUSA-N

CC[C@H](C)[C@H]1C(=O)N[C@H]2CSc3c(c4c([nH]3)cccc4O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CCCN)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)CCCCN)Cc5ccccc5

H bond donor:15

H bond acceptor:25

XLogP3:-2.0

Bulk/Fine:F