瑞斯托菌素硫酸盐

1404-55-3 ;11140-99-1

MFCD00076121

C95 H110 N8 O44 . H2 O4 S

2166.0

InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)/t31-,32-,44+,48+,54+,55+,56+,57-,59+,60+,61-,62+,63?,64+,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,75-,76-,77-,78+,79-,80+,82-,83+,91+,92-,93+,94?,95-;/m0./s1

InChIKey=HHRPQUHYQBGHHF-ADHWPEJWSA-N

Cc1c(cc2cc1Oc3cc(ccc3O)[C@H](C(=O)N[C@@H]4[C@@H](c5ccc(cc5)Oc6cc7cc(c6O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O)Oc1ccc(cc1)[C@H]([C@H]1C(=O)NC(c3cc(cc(c3-c3cc(ccc3O)[C@H](C(=O)N1)NC(=O)[C@@H]7NC(=O)[C@H]2NC4=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)OC)O[C@H]1C[C@H]([C@H]([C@@H](O1)C)O)N)O)N)O.OS(=O)(=O)O

pro_donors:29

pro_acceptors:52

XLogP3:0.0

Bulk/Fine:FB