DICYANOCOBYRINIC ACID HEPTAPROPYL ESTER

93441-85-1

MFCD00213828

C68 H101 Co N6 O14

1285.51

InChI=1S/C66H101N4O14.2CN.Co/c1-16-31-78-50(71)26-23-44-48-39-49-62(10,11)45(24-27-51(72)79-32-17-2)57(68-49)42(8)59-63(12,30-29-53(74)81-34-19-4)47(38-54(75)82-35-20-5)61(69-59)66(15)65(14,41-56(77)84-37-22-7)46(25-28-52(73)80-33-18-3)58(70-66)43(9)60(67-48)64(44,13)40-55(76)83-36-21-6;2*1-2;/h39,44-47,61H,16-38,40-41H2,1-15H3;;;/q-1;;;+1/t44-,45-,46-,47+,61?,63-,64+,65+,66+;;;/m1.../s1

InChIKey=ISWKZOZLNIEXOZ-GRQAXCPQSA-N

CCCOC(=O)CC[C@@H]1/C/2=C/C3=N/C(=C(\C4=NC([C@@H]([C@@]4(C)CCC(=O)OCCC)CC(=O)OCCC)[C@]5([C@@]([C@@H](C(=N5)/C(=C(/[C@@]1(C)CC(=O)OCCC)\N2[Co](C#N)C#N)/C)CCC(=O)OCCC)(C)CC(=O)OCCC)C)/C)/[C@H](C3(C)C)CCC(=O)OCCC

H bond donor:0

H bond acceptor:20

XLogP3:18.0

Bulk/Fine:F