[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-[2-[2,6-bis[bis(azanyl)methylideneamino]hexanoylamino]ethyliminomethyl]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-[2-[2,6-bis[bis(azanyl)methylideneamino]hexanoylamino]ethyliminomethyl]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-(2,6-diguanidinohexanoylamino)ethyliminomethyl]benzoate CAS Name: 4-[2-[[2,6-bis(diaminomethylideneamino)-1-oxohexyl]amino]ethyliminomethyl]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-[2-[2,6-bis(diaminomethylideneamino)hexanoylamino]ethyliminomethyl]benzoate Traditional Name: 4-[2-(2,6-diguanidinohexanoylamino)ethyliminomethyl]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: C45H72N8O3 MolecularWeight: 773.10498

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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=NCCNC(=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=NCCNC(=O)C(CCCCN=C(N)N)N=C(N)N)C)C

InChI

InChI=1S/C45H72N8O3/c1-29(2)9-8-10-30(3)36-18-19-37-35-17-16-33-27-34(20-22-44(33,4)38(35)21-23-45(36,37)5)56-41(55)32-14-12-31(13-15-32)28-50-25-26-51-40(54)39(53-43(48)49)11-6-7-24-52-42(46)47/h12-16,28-30,34-39H,6-11,17-27H2,1-5H3,(H,51,54)(H4,46,47,52)(H4,48,49,53)