zinc [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7-oxidanyl-17-[(2R)-5-oxidanylidene-5-phenylmethoxy-pentan-2-yl]-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[15-[3-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7-oxidanyl-17-[(2R)-5-oxidanylidene-5-phenylmethoxy-pentan-2-yl]-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-

Systemtic Name: zinc [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7-oxidanyl-17-[(2R)-5-oxidanylidene-5-phenylmethoxy-pentan-2-yl]-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[15-[3-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7-oxidanyl-17-[(2R)-5-oxidanylidene-5-phenylmethoxy-pentan-2-yl]-12-[2,2,2-tris(fluoranyl)ethanoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]- Openeye Name: zinc [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-benzyloxy-1-methyl-4-oxo-butyl]-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[15-[3-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-benzyloxy-1-methyl-4-oxo-butyl]-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetrameth CAS Name: zinc 3-[2,8,12,18-tetraethyl-15-[3-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-12-(2,2,2-trifluoro-1-oxoethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-oxomethyl]phenyl]-3,7,13,17-tetramethyl-5-porphyrin-22,24-diidyl]benzoic acid [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-12-(2,2,2-trifluoro-1-oxoethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17- IUPAC Name: zinc [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[2,8,12,18-tetraethyl-15-[3-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-3,7,13,17-tetrameth Traditional Name: zinc 3-[15-[3-[[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-benzoxy-4-keto-1-methyl-butyl]-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]phenyl]-2,8,12,18-tetraethyl-3,7,13,17-tetramethyl-porphine-22,24-diid-5-yl]benzoic acid [(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-benzoxy-4-keto-1-methyl-butyl]-7-hydroxy-10,13-dimethyl-12-(2,2,2-trifluoroacetyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecah Formula: C112H130F6N4O14Zn MolecularWeight: 1935.648419

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C3=NC(=CC4=C(C(=C([N-]4)C(=C5C(=C(C(=N5)C=C1[N-]2)CC)C)C6=CC(=CC=C6)C(=O)OC7CCC8(C(C7)CC(C9C8CC(C1(C9CCC1C(C)CCC(=O)OCC1=CC=CC=C1)C)OC(=O)C(F)(F)F)O)C)C)CC)C(=C3C)CC)C1=CC(=CC=C1)C(=O)OC1CCC2(C(C1)CC(C1C2CC(C2(C1CCC2C(C)CCC(=O)OCC1=CC=CC=C1)C)OC(=O)C(F)(F)F)O)C)C.[Zn+2]

Isomeric SMILES

CCC1=C(C2=C(C3=NC(=CC4=C(C(=C([N-]4)C(=C5C(=C(C(=N5)C=C1[N-]2)CC)C)C6=CC(=CC=C6)C(=O)O[C@@H]7CC[C@]8([C@@H](C7)C[C@H]([C@@H]9[C@@H]8C[C@@H]([C@]1([C@H]9CC[C@@H]1[C@H](C)CCC(=O)OCC1=CC=CC=C1)C)OC(=O)C(F)(F)F)O)C)C)CC)C(=C3C)CC)C1=CC(=CC=C1)C(=O)O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@@H]([C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)OCC1=CC=CC=C1)C)OC(=O)C(F)(F)F)O)C)C.[Zn+2]

InChI

InChI=1S/C112H130F6N4O14.Zn/c1-15-75-61(7)99-95(67-31-25-33-69(47-67)103(127)133-73-43-45-107(11)71(49-73)51-89(123)97-81-39-37-79(59(5)35-41-93(125)131-57-65-27-21-19-22-28-65)109(81,13)91(53-83(97)107)135-105(129)111(113,114)115)100-63(9)77(17-3)87(121-100)56-88-78(18-4)64(10)102(122-88)96(101-62(8)76(16-2)86(120-101)55-85(75)119-99)68-32-26-34-70(48-68)104(128)134-74-44-46-108(12)72(50-74)52-90(124)98-82-40-38-80(60(6)36-42-94(126)132-58-66-29-23-20-24-30-66)110(82,14)92(54-84(98)108)136-106(130)112(116,117)118;/h19-34,47-48,55-56,59-60,71-74,79-84,89-92,97-98,123-124H,15-18,35-46,49-54,57-58H2,1-14H3;/q-2;+2/t59-,60-,71+,72+,73-,74-,79-,80-,81+,82+,83+,84+,89-,90-,91+,92+,97+,98+,107+,108+,109-,110-;/m1./s1