cobalt(2+); (8R,9S,13S,14S)-13-methyl-3-[15-[[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]-10,20-diphenyl-porphyrin-21,22-diid-5-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Systemtic Name: cobalt(2+); (8R,9S,13S,14S)-13-methyl-3-[15-[[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]-10,20-diphenyl-porphyrin-21,22-diid-5-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one Openeye Name: cobaltous (8R,9S,13S,14S)-13-methyl-3-[15-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]-10,20-diphenyl-porphyrin-21,22-diid-5-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one CAS Name: cobalt(2+); (8R,9S,13S,14S)-13-methyl-3-[[15-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]-10,20-diphenyl-5-porphyrin-21,22-diidyl]oxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one IUPAC Name: cobalt(2+); (8R,9S,13S,14S)-13-methyl-3-[15-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]-10,20-diphenylporphyrin-21,22-diid-5-yl]oxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one Traditional Name: cobaltous (8R,9S,13S,14S)-3-[15-[[(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-4-yl]oxy]-10,20-diphenyl-porphine-21,22-diid-5-yl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one Formula: C68H60CoN4O4 MolecularWeight: 1056.1616

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC5=C6C=CC(=C(C7=NC(=C(C8=NC(=C(C9=CC=C5[N-]9)C1=CC=CC=C1)C=C8)OC1=CC=CC2=C1CCC1C2CCC2(C1CCC2=O)C)C=C7)C1=CC=CC=C1)[N-]6.[Co+2]

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OC5=C6C=CC(=C(C7=NC(=C(C8=NC(=C(C9=CC=C5[N-]9)C1=CC=CC=C1)C=C8)OC1=CC=CC2=C1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C=C7)C1=CC=CC=C1)[N-]6.[Co+2]

InChI

InChI=1S/C68H60N4O4.Co/c1-67-36-34-45-43-19-17-42(38-41(43)16-18-47(45)50(67)22-32-61(67)73)75-65-56-28-24-52(69-56)63(39-10-5-3-6-11-39)54-26-30-58(71-54)66(59-31-27-55(72-59)64(40-12-7-4-8-13-40)53-25-29-57(65)70-53)76-60-15-9-14-44-46-35-37-68(2)51(23-33-62(68)74)48(46)20-21-49(44)60;/h3-15,17,19,24-31,38,45-48,50-51H,16,18,20-23,32-37H2,1-2H3;/q-2;+2/t45-,46-,47-,48-,50+,51+,67+,68+;/m1./s1