APL1b27 Trifluoroacetate（CAS号：1233876-44-2）

S(C)CC[C@@H](C(NCC(N[C@H](C(NCC(NCC(NCC(N[C@H](C(=O)O)CO)=O)=O)=O)=O)C)=O)=O)NC([C@H]([C@@H](C)CC)NC([C@H](CC(C)C)NC([C@H](CC(C)C)NC(CNC([C@H](CO)NC([C@H](C(C)C)NC([C@H](C)NC([C@H](CCC(=O)O)NC([C@H](CCCNC(=N)N)NC([C@H](CO)NC([C@H](C(C)C)NC(CNC([C@H]([C@@H](C)O)NC(CNC([C@H](C)NC([C@@H]1CCCN1C([C@H](C)NC([C@H](CC(C)C)NC([C@H](CCC(=O)O)NC([C@H](CC(=O)O)N)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O.FC(C(=O)O)(F)F

InChI

1S/C103H174N30O38S.C2HF3O2/c1-19-51(12)81(100(168)124-61(28-31-172-18)87(155)112-39-71(140)115-52(13)83(151)110-37-70(139)108-36-69(138)109-38-72(141)120-67(45-136)102(170)171)132-94(162)64(34-48(6)7)126-93(161)62(32-46(2)3)119-73(142)40-113-88(156)65(43-134)127-99(167)80(50(10)11)131-85(153)54(15)116-89(157)59(24-26-76(145)146)123-90(158)58(22-20-29-107-103(105)106)122-95(163)66(44-135)128-98(166)79(49(8)9)129-74(143)42-114-97(165)82(56(17)137)130-75(144)41-111-84(152)53(14)117-96(164)68-23-21-30-133(68)101(169)55(16)118-92(160)63(33-47(4)5)125-91(159)60(25-27-77(147)148)121-86(154)57(104)35-78(149)150;3-2(4,5)1(6)7/h46-68,79-82,134-137H,19-45,104H2,1-18H3,(H,108,139)(H,109,138)(H,110,151)(H,111,152)(H,112,155)(H,113,156)(H,114,165)(H,115,140)(H,116,157)(H,117,164)(H,118,160)(H,119,142)(H,120,141)(H,121,154)(H,122,163)(H,123,158)(H,124,168)(H,125,159)(H,126,161)(H,127,167)(H,128,166)(H,129,143)(H,130,144)(H,131,153)(H,132,162)(H,145,146)(H,147,148)(H,149,150)(H,170,171)(H4,105,106,107);(H,6,7)/t51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,79-,80-,81-,82-;/m0./s1

InChIKey

HVWLFOBRFXXFLU-GVRCNYGWSA-N

LogP

-14.283229999999948

拓扑极性表面积

1103.1500000000003 Ų

氢键供体/受体

40 / 70

复杂度

5600