Parasin I（CAS号：219552-69-9）

FC(C(=O)O)(F)F.O=C([C@H](C(C)C)NC([C@H](CCCCN)NC(CNC(CNC([C@H](CCC(N)=O)NC([C@H](CCCCN)NC(CNC([C@H](CCCNC(=N)N)NC(CNC([C@H](CCCCN)N)=O)=O)=O)=O)=O)=O)=O)=O)=O)N[C@H](C(N[C@@H](C)C(N[C@H](C(N[C@@H](C)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CO)=O)CO)=O)CCCNC(=N)N)=O)[C@@H](C)O)=O)CCCCN)=O)=O)CCCCN)=O)=O)CCCNC(=N)N

InChI

1S/C82H154N34O24.C2HF3O2/c1-43(2)63(115-74(134)50(21-8-13-31-85)107-60(122)38-99-59(121)37-101-69(129)55(27-28-58(89)120)110-72(132)49(20-7-12-30-84)106-62(124)40-102-68(128)48(24-16-34-96-80(90)91)105-61(123)39-100-67(127)47(88)19-6-11-29-83)77(137)111-53(25-17-35-97-81(92)93)71(131)104-44(3)65(125)108-51(22-9-14-32-86)70(130)103-45(4)66(126)109-52(23-10-15-33-87)75(135)116-64(46(5)119)78(138)112-54(26-18-36-98-82(94)95)73(133)113-56(41-117)76(136)114-57(42-118)79(139)140;3-2(4,5)1(6)7/h43-57,63-64,117-119H,6-42,83-88H2,1-5H3,(H2,89,120)(H,99,121)(H,100,127)(H,101,129)(H,102,128)(H,103,130)(H,104,131)(H,105,123)(H,106,124)(H,107,122)(H,108,125)(H,109,126)(H,110,132)(H,111,137)(H,112,138)(H,113,133)(H,114,136)(H,115,134)(H,116,135)(H,139,140)(H4,90,91,96)(H4,92,93,97)(H4,94,95,98);(H,6,7)/t44-,45-,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-,64-;/m0./s1

InChIKey

BTXXNWHYYHYHIK-OPRBQJJWSA-N

LogP

-14.954889999999946

拓扑极性表面积

1044.0000000000002 Ų

氢键供体/受体

49 / 60

复杂度

4030