[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-[[3-[[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxidanylidene-propyl]-[nitroso(oxidanyl)amino]amino]butylamino]propanoate

Systemtic Name: [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-[[3-[[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxidanylidene-propyl]-[nitroso(oxidanyl)amino]amino]butylamino]propanoate Openeye Name: [(3S,9S,10R,13R,14S,17R)-17-[(1R)-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] 3-[4-[[3-[[(3S,9S,10R,13R,14S,17R)-17-[(1R)-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]oxy]-3-oxo-propyl]-[hydroxy(nitroso)amino]amino]butylamino]propanoate CAS Name: 3-[4-[[3-[[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]-[hydroxy(nitroso)amino]amino]butylamino]propanoic acid [(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-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,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-[4-[[3-[[(3S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropyl]-[hydroxy(nitroso)amino]amino]butylamino]propanoate Traditional Name: 3-[4-[[3-[[(3S,9S,10R,13R,14S,17R)-17-[(1R)-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]oxy]-3-keto-propyl]-[hydroxy(nitroso)amino]amino]butylamino]propionic acid [(3S,9S,10R,13R,14S,17R)-17-[(1R)-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: C64H108N4O6 MolecularWeight: 1029.56552

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCNCCCCN(CCC(=O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)C)C)C)N(N=O)O)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CCNCCCCN(CCC(=O)O[C@H]5CC[C@@]6([C@H]7CC[C@]8([C@H](C7CC=C6C5)CC[C@@H]8[C@H](C)CCCC(C)C)C)C)N(N=O)O)C)C

InChI

InChI=1S/C64H108N4O6/c1-43(2)15-13-17-45(5)53-23-25-55-51-21-19-47-41-49(27-33-61(47,7)57(51)29-35-63(53,55)9)73-59(69)31-38-65-37-11-12-39-67(68(72)66-71)40-32-60(70)74-50-28-34-62(8)48(42-50)20-22-52-56-26-24-54(46(6)18-14-16-44(3)4)64(56,10)36-30-58(52)62/h19-20,43-46,49-58,65,72H,11-18,21-42H2,1-10H3/t45-,46-,49+,50+,51?,52?,53-,54-,55+,56+,57+,58+,61+,62+,63-,64-/m1/s1