M617

860790-38-1

MFCD11112193

C112 H161 N29 O28

2361.68

InChI=1S/C112H161N29O28/c1-59(2)44-73(130-97(155)74(45-60(3)4)131-99(157)77(49-66-33-35-68(145)36-34-66)127-90(149)54-121-95(153)62(7)124-104(162)81(57-142)135-102(160)80(51-88(115)147)132-98(156)75(46-61(5)6)134-108(166)93(63(8)144)137-103(161)79(125-89(148)52-113)50-67-53-120-70-27-16-15-26-69(67)70)96(154)123-56-92(151)138-40-18-30-84(138)106(164)129-72(37-38-87(114)146)109(167)141-43-21-32-86(141)111(169)140-42-19-29-83(140)105(163)122-55-91(150)126-76(47-64-22-11-9-12-23-64)100(158)136-82(58-143)110(168)139-41-20-31-85(139)107(165)133-78(48-65-24-13-10-14-25-65)101(159)128-71(94(116)152)28-17-39-119-112(117)118/h9-16,22-27,33-36,53,59-63,71-86,93,120,142-145H,17-21,28-32,37-52,54-58,113H2,1-8H3,(H2,114,146)(H2,115,147)(H2,116,152)(H,121,153)(H,122,163)(H,123,154)(H,124,162)(H,125,148)(H,126,150)(H,127,149)(H,128,159)(H,129,164)(H,130,155)(H,131,157)(H,132,156)(H,133,165)(H,134,166)(H,135,160)(H,136,158)(H,137,161)(H4,117,118,119)/t62-,63+,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,93-/m0/s1

InChIKey=PAYBRARNTYCYOT-OTTBQUPZSA-N

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)NCC(=O)N[C@@H](Cc4ccccc4)C(=O)N[C@@H](CO)C(=O)N5CCC[C@H]5C(=O)N[C@@H](Cc6ccccc6)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](Cc7ccc(cc7)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc8c[nH]c9c8cccc9)NC(=O)CN

H bond donor:29

H bond acceptor:57

XLogP3:0.0

Bulk/Fine:F