CYANOAQUA-COBYRINIC ACID HEPTAKIS(2-PHENYLETHYL ESTER)

130549-56-3 ;130549-58-5

MFCD00213827

C102 H115 Co N5 O14 . Cl O4 . H2 O

1811.45

InChI=1S/C101H115N4O14.CN.ClHO4.Co.H2O/c1-70-92-80(45-48-86(107)114-60-52-73-32-18-10-19-33-73)97(3,4)84(103-92)67-83-79(44-47-85(106)113-59-51-72-30-16-9-17-31-72)99(6,68-90(111)118-64-56-77-40-26-14-27-41-77)95(102-83)71(2)93-81(46-49-87(108)115-61-53-74-34-20-11-21-35-74)100(7,69-91(112)119-65-57-78-42-28-15-29-43-78)101(8,105-93)96-82(66-89(110)117-63-55-76-38-24-13-25-39-76)98(5,94(70)104-96)58-50-88(109)116-62-54-75-36-22-12-23-37-75;1-2;2-1(3,4)5;;/h9-43,67,79-82,96H,44-66,68-69H2,1-8H3;;(H,2,3,4,5);;1H2/q-1;;;+2;/p-1/t79-,80-,81-,82+,96?,98-,99+,100+,101+;;;;/m1..../s1

InChIKey=CZJBFAZMYWSUPP-CVDUGNFHSA-M

C/C/1=C/2\[C@H](C(C(=N2)/C=C\3/[C@H]([C@](/C(=C(/C4=N[C@@](C5[C@@H]([C@@](C1=N5)(C)CCC(=O)OCCc6ccccc6)CC(=O)OCCc7ccccc7)([C@@]([C@@H]4CCC(=O)OCCc8ccccc8)(C)CC(=O)OCCc9ccccc9)C)\C)/N3[Co+]C#N)(C)CC(=O)OCCc1ccccc1)CCC(=O)OCCc1ccccc1)(C)C)CCC(=O)OCCc1ccccc1.O.[O-]Cl(=O)(=O)=O

H bond donor:0

H bond acceptor:19

XLogP3:0.0

Bulk/Fine:F