[(3S,10R,13R,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] 2-[3-azanyl-2,4,6-tris(iodanyl)phenyl]ethanoate

Systemtic Name: [(3S,10R,13R,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] 2-[3-azanyl-2,4,6-tris(iodanyl)phenyl]ethanoate Openeye Name: [(3S,10R,13R,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] 2-(3-amino-2,4,6-triiodo-phenyl)acetate CAS Name: 2-(3-amino-2,4,6-triiodophenyl)acetic acid [(3S,10R,13R,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,10R,13R,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] 2-(3-amino-2,4,6-triiodophenyl)acetate Traditional Name: 2-(3-amino-2,4,6-triiodo-phenyl)acetic acid [(3S,10R,13R,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: C35H50I3NO2 MolecularWeight: 897.49041

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CC5=C(C(=C(C=C5I)I)N)I)C)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CC5=C(C(=C(C=C5I)I)N)I)C)C

InChI

InChI=1S/C35H50I3NO2/c1-20(2)7-6-8-21(3)26-11-12-27-24-10-9-22-17-23(13-15-34(22,4)28(24)14-16-35(26,27)5)41-31(40)18-25-29(36)19-30(37)33(39)32(25)38/h9,19-21,23-24,26-28H,6-8,10-18,39H2,1-5H3/t21-,23+,24?,26-,27?,28?,34+,35-/m1/s1