KATACALCIN

85916-47-8

MFCD00133425

C97 H154 N34 O36 S2

2436.62

InChI=1S/C97H154N34O36S2/c1-43(2)28-55(119-84(155)60(35-73(144)145)123-88(159)62(38-132)127-89(160)63(39-133)126-80(151)52(20-26-168-6)113-76(147)48(98)31-71(140)141)82(153)115-51(17-19-70(138)139)78(149)114-49(12-8-22-108-96(102)103)77(148)122-59(34-72(142)143)85(156)120-56(29-46-36-106-41-110-46)83(154)117-53(13-9-23-109-97(104)105)93(164)130-24-11-15-66(130)91(162)124-57(30-47-37-107-42-111-47)86(157)129-74(44(3)4)92(163)128-64(40-134)87(158)118-54(21-27-169-7)94(165)131-25-10-14-65(131)90(161)116-50(16-18-67(99)135)79(150)121-58(32-68(100)136)81(152)112-45(5)75(146)125-61(95(166)167)33-69(101)137/h36-37,41-45,48-66,74,132-134H,8-35,38-40,98H2,1-7H3,(H2,99,135)(H2,100,136)(H2,101,137)(H,106,110)(H,107,111)(H,112,152)(H,113,147)(H,114,149)(H,115,153)(H,116,161)(H,117,154)(H,118,158)(H,119,155)(H,120,156)(H,121,150)(H,122,148)(H,123,159)(H,124,162)(H,125,146)(H,126,151)(H,127,160)(H,128,163)(H,129,157)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)(H4,102,103,108)(H4,104,105,109)/t45-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,74-/m0/s1

InChIKey=UYPZXUIXSSDJPM-CGVKNGJKSA-N

CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)N

pro_donors:38

pro_acceptors:70

XLogP3:0.0

Bulk/Fine:F