[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4,8-bis[bis(azanyl)methylideneamino]-3-oxidanylidene-1-sulfanyl-octan-2-yl]iminomethyl]benzoate

Systemtic Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4,8-bis[bis(azanyl)methylideneamino]-3-oxidanylidene-1-sulfanyl-octan-2-yl]iminomethyl]benzoate Openeye Name: [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[3,7-diguanidino-2-oxo-1-(sulfanylmethyl)heptyl]iminomethyl]benzoate CAS Name: 4-[[4,8-bis(diaminomethylideneamino)-1-mercapto-3-oxooctan-2-yl]iminomethyl]benzoic acid [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-[[4,8-bis(diaminomethylideneamino)-3-oxo-1-sulfanyloctan-2-yl]iminomethyl]benzoate Traditional Name: 4-[[3,7-diguanidino-2-keto-1-(mercaptomethyl)heptyl]iminomethyl]benzoic acid [17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C45H71N7O3S MolecularWeight: 790.15534

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)C=NC(CS)C(=O)C(CCCCN=C(N)N)N=C(N)N)C)C

Isomeric SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)C=NC(CS)C(=O)C(CCCCN=C(N)N)N=C(N)N)C)C

InChI

InChI=1S/C45H71N7O3S/c1-28(2)9-8-10-29(3)35-18-19-36-34-17-16-32-25-33(20-22-44(32,4)37(34)21-23-45(35,36)5)55-41(54)31-14-12-30(13-15-31)26-51-39(27-56)40(53)38(52-43(48)49)11-6-7-24-50-42(46)47/h12-16,26,28-29,33-39,56H,6-11,17-25,27H2,1-5H3,(H4,46,47,50)(H4,48,49,52)