[(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-[[2,4,6-tris(iodanyl)-3-oxidanyl-phenyl]methyl]butanoate

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-[[2,4,6-tris(iodanyl)-3-oxidanyl-phenyl]methyl]butanoate 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-hydroxy-2,4,6-triiodo-phenyl)methyl]butanoate CAS Name: 2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic 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-hydroxy-2,4,6-triiodophenyl)methyl]butanoate Traditional Name: 2-(3-hydroxy-2,4,6-triiodo-benzyl)butyric 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: C38H55I3O3 MolecularWeight: 940.55491

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C

Isomeric SMILES

CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CCC5C4CC=C3C2)[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C38H55I3O3/c1-7-24(19-28-32(39)21-33(40)35(42)34(28)41)36(43)44-26-15-17-37(5)25(20-26)11-12-27-30-14-13-29(23(4)10-8-9-22(2)3)38(30,6)18-16-31(27)37/h11,21-24,26-27,29-31,42H,7-10,12-20H2,1-6H3/t23-,24?,26+,27?,29-,30?,31?,37+,38-/m1/s1