5,15-bis[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,20-diphenyl-porphyrin-21,22-diide; cobalt(2+)

Systemtic Name: 5,15-bis[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,20-diphenyl-porphyrin-21,22-diide; cobalt(2+) Openeye Name: cobaltous 5,15-bis[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,20-diphenyl-porphyrin-21,22-diide CAS Name: 5,15-bis[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,20-diphenylporphyrin-21,22-diide; cobalt(2+) IUPAC Name: 5,15-bis[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,20-diphenylporphyrin-21,22-diide; cobalt(2+) Traditional Name: cobaltous 5,15-bis[[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-10,20-diphenyl-porphine-21,22-diide Formula: C86H112CoN4O2 MolecularWeight: 1292.76828

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC5=C6C=CC(=C(C7=NC(=C(C8=NC(=C(C9=CC=C5[N-]9)C1=CC=CC=C1)C=C8)OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(C)CCCC(C)C)C)C)C=C7)C1=CC=CC=C1)[N-]6)C)C.[Co+2]

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC5=C6C=CC(=C(C7=NC(=C(C8=NC(=C(C9=CC=C5[N-]9)C1=CC=CC=C1)C=C8)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)C)C=C7)C1=CC=CC=C1)[N-]6)C)C.[Co+2]

InChI

InChI=1S/C86H112N4O2.Co/c1-53(2)19-17-21-55(5)65-31-33-67-63-29-27-59-51-61(43-47-83(59,7)69(63)45-49-85(65,67)9)91-81-75-39-35-71(87-75)79(57-23-13-11-14-24-57)73-37-41-77(89-73)82(78-42-38-74(90-78)80(58-25-15-12-16-26-58)72-36-40-76(81)88-72)92-62-44-48-84(8)60(52-62)28-30-64-68-34-32-66(56(6)22-18-20-54(3)4)86(68,10)50-46-70(64)84;/h11-16,23-26,35-42,53-56,59-70H,17-22,27-34,43-52H2,1-10H3;/q-2;+2/t55-,56-,59+,60+,61+,62+,63+,64+,65-,66-,67+,68+,69+,70+,83+,84+,85-,86-;/m1./s1