[(3S,10R,13R,17R)-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] N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methyl-pyrrol-2-yl)carbonylamino]pyrrol-1-yl]propyl]carbamate

Systemtic Name: [(3S,10R,13R,17R)-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] N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methyl-pyrrol-2-yl)carbonylamino]pyrrol-1-yl]propyl]carbamate Openeye Name: [(3S,10R,13R,17R)-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] N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]pyrrol-1-yl]propyl]carbamate CAS Name: N-[3-[2-[[[5-[[3-(dimethylamino)propylamino]-oxomethyl]-1-methyl-3-pyrrolyl]amino]-oxomethyl]-4-[[(4-formamido-1-methyl-2-pyrrolyl)-oxomethyl]amino]-1-pyrrolyl]propyl]carbamic acid [(3S,10R,13R,17R)-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: [(3S,10R,13R,17R)-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] N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]pyrrol-1-yl]propyl]carbamate Traditional Name: N-[3-[2-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-4-[(4-formamido-1-methyl-pyrrole-2-carbonyl)amino]pyrrol-1-yl]propyl]carbamic acid [(3S,10R,13R,17R)-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: C54H81N9O6 MolecularWeight: 952.27764

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)NCCCN5C=C(C=C5C(=O)NC6=CN(C(=C6)C(=O)NCCCN(C)C)C)NC(=O)C7=CC(=CN7C)NC=O)C)C

Isomeric SMILES

CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)NCCCN5C=C(C=C5C(=O)NC6=CN(C(=C6)C(=O)NCCCN(C)C)C)NC(=O)C7=CC(=CN7C)NC=O)C)C

InChI

InChI=1S/C54H81N9O6/c1-35(2)13-10-14-36(3)43-17-18-44-42-16-15-37-27-41(19-21-53(37,4)45(42)20-22-54(43,44)5)69-52(68)56-24-12-26-63-33-40(59-50(66)47-28-38(57-34-64)31-61(47)8)30-48(63)51(67)58-39-29-46(62(9)32-39)49(65)55-23-11-25-60(6)7/h15,28-36,41-45H,10-14,16-27H2,1-9H3,(H,55,65)(H,56,68)(H,57,64)(H,58,67)(H,59,66)/t36?,41-,42?,43+,44?,45?,53-,54+/m0/s1