HF-GRP

107873-08-5

MFCD00133332

C68 H94 N22 O27

1651.62

InChI=1S/C68H94N22O27/c1-29(92)52(71)64(112)83-42(21-51(101)102)61(109)88-53(30(2)93)66(114)87-45(25-91)62(110)80-39(16-34-23-73-27-76-34)57(105)79-38(15-33-22-72-26-75-33)58(106)82-40(19-49(97)98)59(107)78-36(11-12-47(69)95)55(103)81-41(20-50(99)100)60(108)85-43(17-35-24-74-28-77-35)67(115)90-13-7-10-46(90)63(111)89-54(31(3)94)65(113)84-37(14-32-8-5-4-6-9-32)56(104)86-44(68(116)117)18-48(70)96/h4-6,8-9,22-24,26-31,36-46,52-54,91-94H,7,10-21,25,71H2,1-3H3,(H2,69,95)(H2,70,96)(H,72,75)(H,73,76)(H,74,77)(H,78,107)(H,79,105)(H,80,110)(H,81,103)(H,82,106)(H,83,112)(H,84,113)(H,85,108)(H,86,104)(H,87,114)(H,88,109)(H,89,111)(H,97,98)(H,99,100)(H,101,102)(H,116,117)/t29-,30-,31-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,52+,53+,54+/m1/s1

InChIKey=DKEYLEJGJQNZKF-CKJSUDEXSA-N

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N4CCC[C@H]4C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(=O)N)C(=O)O)N)O

pro_donors:26

pro_acceptors:49

XLogP3:-11.0

Bulk/Fine:F