Epinecidin-1（CAS号：1131706-77-8）

S(C)CC[C@@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N)=O)C(C)C)=O)CC(C)C)=O)=O)CC1=CNC=N1)=O)[C@@H](C)CC)=O)NC([C@H](CCCCN)NC(CNC([C@H](C)NC([C@H](CC1=CNC=N1)NC([C@H](CC1C=CC=CC=1)NC([C@H](CC(C)C)NC(CNC([C@H](CCCCN)NC([C@H]([C@@H](C)CC)NC([C@H]([C@@H](C)CC)NC([C@H](CC1=CNC=N1)NC([C@H](CC1C=CC=CC=1)NC([C@H]([C@@H](C)CC)NC([C@H](CC1C=CC=CC=1)NC(CN)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.FC(C(=O)O)(F)F

InChI

1S/C114H176N30O21S.C2HF3O2/c1-17-67(11)94(113(164)139-86(51-75-55-119-61-125-75)101(152)124-60-92(148)132-82(47-65(7)8)108(159)140-93(66(9)10)98(118)149)141-103(154)80(42-45-166-16)133-102(153)79(41-31-33-44-116)129-90(146)58-122-99(150)71(15)128-104(155)87(52-76-56-120-62-126-76)136-106(157)84(49-73-36-26-22-27-37-73)135-105(156)81(46-64(5)6)131-91(147)59-123-100(151)78(40-30-32-43-115)134-111(162)96(69(13)19-3)144-114(165)97(70(14)20-4)143-110(161)88(53-77-57-121-63-127-77)137-107(158)85(50-74-38-28-23-29-39-74)138-112(163)95(68(12)18-2)142-109(160)83(130-89(145)54-117)48-72-34-24-21-25-35-72;3-2(4,5)1(6)7/h21-29,34-39,55-57,61-71,78-88,93-97H,17-20,30-33,40-54,58-60,115-117H2,1-16H3,(H2,118,149)(H,119,125)(H,120,126)(H,121,127)(H,122,150)(H,123,151)(H,124,152)(H,128,155)(H,129,146)(H,130,145)(H,131,147)(H,132,148)(H,133,153)(H,134,162)(H,135,156)(H,136,157)(H,137,158)(H,138,163)(H,139,164)(H,140,159)(H,141,154)(H,142,160)(H,143,161)(H,144,165);(H,6,7)/t67-,68-,69-,70-,71-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,93-,94-,95-,96-,97-;/m0./s1

InChIKey

XLUXDFYRYMKELD-GFEQIIKPSA-N

LogP

-0.756999999999939

拓扑极性表面积

826.4900000000005 Ų

氢键供体/受体

32 / 53

复杂度

4840