AQUO-CYANO-COBINAMIDE

13963-62-7

MFCD00239454

C48 H73 N11 O8 . C2 Co N2 . H2 O

1061.16

InChI=1S/C48H73N11O8.2CN.Co.H2O/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;;1H2/b30-19-,39-24-,40-25-;;;;/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;;/m0..../s1

InChIKey=QESFWQCUCLQFKI-RNNJACJYSA-N

C/C/1=C/2\[C@H]([C@]([C@@](N2)(C3[C@@H]([C@@](C(=N3)/C(=C\4/[C@H](C(C(=N4)/C=C\5/[C@H]([C@](C1=N5)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)NC[C@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.C(#N)[Co]C#N.O

H bond donor:9

H bond acceptor:19

XLogP3:2.0

Bulk/Fine:F