[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-[[1-[bis[3-[bis(azanyl)methylideneamino]propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-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-[[1-[bis[3-[bis(azanyl)methylideneamino]propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-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-[[2-[bis(3-guanidinopropyl)amino]-2-oxo-1-(sulfanylmethyl)ethyl]iminomethyl]benzoate CAS Name: 4-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-3-mercapto-1-oxopropan-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-[[1-[bis[3-(diaminomethylideneamino)propyl]amino]-1-oxo-3-sulfanylpropan-2-yl]iminomethyl]benzoate Traditional Name: 4-[[2-[bis(3-guanidinopropyl)amino]-2-keto-1-(mercaptomethyl)ethyl]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: C46H74N8O3S MolecularWeight: 819.19656

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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)N(CCCN=C(N)N)CCCN=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)N(CCCN=C(N)N)CCCN=C(N)N)C)C

InChI

InChI=1S/C46H74N8O3S/c1-30(2)9-6-10-31(3)37-17-18-38-36-16-15-34-27-35(19-21-45(34,4)39(36)20-22-46(37,38)5)57-42(56)33-13-11-32(12-14-33)28-53-40(29-58)41(55)54(25-7-23-51-43(47)48)26-8-24-52-44(49)50/h11-15,28,30-31,35-40,58H,6-10,16-27,29H2,1-5H3,(H4,47,48,51)(H4,49,50,52)